3J5

2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one

Created:2014-08-22
Last modified:  2015-05-13

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count67
Aromatic Bond Count18
2D diagram of 3J5

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Chemical Component Summary

Name2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)2-[4-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methyl-pyridin-3-yl]phenyl]-8-(hydroxymethyl)-3H-quinazolin-4-one
FormulaC27 H29 N5 O2
Molecular Weight455.551
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
SMILESCACTVS3.385C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
SMILESOpenEye OEToolkits1.9.2Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C
Canonical SMILESCACTVS3.385 C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C
InChIInChI1.03 InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
InChIKeyInChI1.03 CFSYLGXBPQXCCL-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 135566983, 91754959