2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide

C26H29ClN8O — CID 122485053

About 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide

2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide (PubChem CID 122485053) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide
• PubChem CID: 122485053
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide
• SMILES: CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N(C)CC(=O)Nc5cccnc5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C26H29ClN8O/c1-34-12-9-18(10-13-34)31-23-21(27)15-29-26-24(23)32-25(33-26)17-5-7-20(8-6-17)35(2)16-22(36)30-19-4-3-11-28-14-19/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,30,36)(H2,29,31,32,33)
• InChIKey: VTCSVALJFXQBED-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide?

The IUPAC name of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide (CID 122485053) is 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide?

The canonical SMILES for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide is CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(N(C)CC(=O)Nc5cccnc5)cc4)[nH]c23)CC1.

What is the InChIKey of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide?

The InChIKey is VTCSVALJFXQBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-34-12-9-18(10-13-34)31-23-21(27)15-29-26-24(23)32-25(33-26)17-5-7-20(8-6-17)35(2)16-22(36)30-19-4-3-11-28-14-19/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,30,36)(H2,29,31,32,33).

What are the key properties of 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide?

2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide has a molecular weight of 505.03 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-N-methylanilino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 122485053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).