W39

(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

Created:	2023-09-22
Last modified:	2024-01-24

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1 entries where W39 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	18

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Chemical Component Summary
Name	(6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-azanyl-~{N}-[3-(4-azanyl-4-methyl-piperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
Formula	C₂₂ H₂₃ F₃ N₈ O
Molecular Weight	472.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N
Canonical SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N
InChI	InChI	1.06	InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
InChIKey	InChI	1.06	XXJXHXJWQSCNPX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB16059
Name	Darovasertib
Groups	investigational
Description	IDE-196 is under investigation in clinical trial NCT03947385 (Study of IDE196 in Patients With Solid Tumors Harboring GNAQ/11 Mutations or PRKC Fusions).
Synonyms	Darovasertib
CAS number	1874276-76-2