1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one

C28H29N9O2 — CID 177336356

IUPAC1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C)nn5)C4)nc3)c3ncccc32)cc1
InChIInChI=1S/C28H29N9O2/c1-18-15-31-27(35-34-18)33-21-8-7-20(14-21)32-25-12-9-22(16-30-25)37-26-24(4-3-13-29-26)36(28(37)38)17-19-5-10-23(39-2)11-6-19/h3-6,9-13,15-16,20-21H,7-8,14,17H2,1-2H3,(H,30,32)(H,31,33,35)/t20-,21-/m0/s1
InChIKeyGPVRQLUJCNTZQR-SFTDATJTSA-N
MW523.60 g/mol
LogP3.58
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one

1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one (PubChem CID 177336356) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
PubChem CID177336356
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C)nn5)C4)nc3)c3ncccc32)cc1
InChIInChI=1S/C28H29N9O2/c1-18-15-31-27(35-34-18)33-21-8-7-20(14-21)32-25-12-9-22(16-30-25)37-26-24(4-3-13-29-26)36(28(37)38)17-19-5-10-23(39-2)11-6-19/h3-6,9-13,15-16,20-21H,7-8,14,17H2,1-2H3,(H,30,32)(H,31,33,35)/t20-,21-/m0/s1
InChIKeyGPVRQLUJCNTZQR-SFTDATJTSA-N
XLogP3.58
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one (CID 177336356) is 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one is COc1ccc(Cn2c(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C)nn5)C4)nc3)c3ncccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is GPVRQLUJCNTZQR-SFTDATJTSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-18-15-31-27(35-34-18)33-21-8-7-20(14-21)32-25-12-9-22(16-30-25)37-26-24(4-3-13-29-26)36(28(37)38)17-19-5-10-23(39-2)11-6-19/h3-6,9-13,15-16,20-21H,7-8,14,17H2,1-2H3,(H,30,32)(H,31,33,35)/t20-,21-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one?
1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 523.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 177336356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).