EW1

[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone

Created: 2018-02-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count78
Aromatic Bond Count15
2D diagram of EW1
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Chemical Component Summary

Name[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone
SynonymsMTF1497
Systematic Name (OpenEye OEToolkits)[3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
FormulaC28 H37 N7 O
Molecular Weight487.64
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c65ncn(C1CN(C1)C(c4cn(CC2CCN(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C
SMILESCACTVS3.385Cc1cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6
Canonical SMILESCACTVS3.385 Cc1cc2n(cnc2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6
InChIInChI1.03 InChI=1S/C28H37N7O/c1-20-14-25-26(27(29)31-20)30-19-35(25)24-17-34(18-24)28(36)22-10-11-32(16-22)15-21-8-12-33(13-9-21)23-6-4-2-3-5-7-23/h4,6,10-11,14,16,19,21,23-24H,2-3,5,7-9,12-13,15,17-18H2,1H3,(H2,29,31)/t23-/m0/s1
InChIKeyInChI1.03 HQHAEFHJXLPTMM-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 132471754