4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C26H31ClN6O2 — CID 90235701

About 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 90235701) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• PubChem CID: 90235701
• Molecular Formula: C26H31ClN6O2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.22
• IUPAC Name: 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
• SMILES: CO[C@H]1COC[C@@H]1N(C)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C26H31ClN6O2/c1-16-4-6-17(7-5-16)13-33-25-21(31-26(33)32(2)22-14-35-15-23(22)34-3)9-20(10-28)30-24(25)18-8-19(27)12-29-11-18/h8-9,11-12,16-17,22-23H,4-7,13-15H2,1-3H3/t16?,17?,22-,23-/m0/s1
• InChIKey: XVUNJFOWJAWSNF-HFWVJFOYSA-N
• XLogP: 4.69
• TPSA: 89.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The IUPAC name of 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 90235701) is 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The canonical SMILES for 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CO[C@H]1COC[C@@H]1N(C)c1nc2cc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

The InChIKey is XVUNJFOWJAWSNF-HFWVJFOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-16-4-6-17(7-5-16)13-33-25-21(31-26(33)32(2)22-14-35-15-23(22)34-3)9-20(10-28)30-24(25)18-8-19(27)12-29-11-18/h8-9,11-12,16-17,22-23H,4-7,13-15H2,1-3H3/t16?,17?,22-,23-/m0/s1.

What are the key properties of 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?

4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 495.03 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 90235701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).