2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide

C28H27ClN6O — CID 71767481

About 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide

2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 71767481) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
• PubChem CID: 71767481
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
• SMILES: CN(C)CCCNC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C28H27ClN6O/c1-34(2)14-4-13-31-28(36)22-8-7-21(16-23(22)29)25-10-11-26-27(33-25)35(18-32-26)17-19-6-9-24-20(15-19)5-3-12-30-24/h3,5-12,15-16,18H,4,13-14,17H2,1-2H3,(H,31,36)
• InChIKey: PTQCRESIPQOMLP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide (CID 71767481) is 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

The InChIKey is PTQCRESIPQOMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-34(2)14-4-13-31-28(36)22-8-7-21(16-23(22)29)25-10-11-26-27(33-25)35(18-32-26)17-19-6-9-24-20(15-19)5-3-12-30-24/h3,5-12,15-16,18H,4,13-14,17H2,1-2H3,(H,31,36).

What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide?

2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 499.02 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 71767481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).