6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine

C31H42ClN9O — CID 134176941

About 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine

6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134176941) has the molecular formula C31H42ClN9O and a molecular weight of 592.19 g/mol. Its IUPAC name is 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134176941
• Molecular Formula: C31H42ClN9O
• Molecular Weight: 592.19 g/mol
• Exact Mass: 591.32
• IUPAC Name: 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: COCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(Cc6c(C)nn(C)c6C)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C31H42ClN9O/c1-21-26(22(2)38(3)37-21)20-40-11-9-24(10-12-40)34-28-27(32)19-33-31-29(28)35-30(36-31)23-5-7-25(8-6-23)41-15-13-39(14-16-41)17-18-42-4/h5-8,19,24H,9-18,20H2,1-4H3,(H2,33,34,35,36)
• InChIKey: JJNSNJBPHCWTGW-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.19
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine (CID 134176941) is 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine is COCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(Cc6c(C)nn(C)c6C)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine?

The InChIKey is JJNSNJBPHCWTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN9O/c1-21-26(22(2)38(3)37-21)20-40-11-9-24(10-12-40)34-28-27(32)19-33-31-29(28)35-30(36-31)23-5-7-25(8-6-23)41-15-13-39(14-16-41)17-18-42-4/h5-8,19,24H,9-18,20H2,1-4H3,(H2,33,34,35,36).

What are the key properties of 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine?

6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 592.19 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-N-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134176941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).