D5P

5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine

Created:	2021-12-14
Last modified:	2022-08-22

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1 entries where D5P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	21

2D diagram of D5P

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Chemical Component Summary
Name	5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine
Synonyms	5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)	5-(2-azanylethylsulfanyl)-3-cyclobutyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula	C₂₁ H₂₄ N₈ S
Molecular Weight	420.534
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN
Canonical SMILES	CACTVS	3.385	NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN
InChI	InChI	1.06	InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)
InChIKey	InChI	1.06	MJACTWDJXKRKAV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164513408

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