1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine

C24H25ClN6 — CID 50939067

About 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine

1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine (PubChem CID 50939067) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine
• PubChem CID: 50939067
• Molecular Formula: C24H25ClN6
• Molecular Weight: 432.96 g/mol
• Exact Mass: 432.18
• IUPAC Name: 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine
• SMILES: Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(NCc3cccnc3)C2)n1
• InChI: InChI=1S/C24H25ClN6/c25-22-10-17(21-15-29-24-20(21)7-3-9-27-24)11-23(31-22)30-19-6-1-5-18(12-19)28-14-16-4-2-8-26-13-16/h2-4,7-11,13,15,18-19,28H,1,5-6,12,14H2,(H,27,29)(H,30,31)
• InChIKey: FJRDUXFOOXTQHZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine?

The IUPAC name of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine (CID 50939067) is 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine.

What is the SMILES notation for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine?

The canonical SMILES for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine is Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(NCc3cccnc3)C2)n1.

What is the InChIKey of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine?

The InChIKey is FJRDUXFOOXTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6/c25-22-10-17(21-15-29-24-20(21)7-3-9-27-24)11-23(31-22)30-19-6-1-5-18(12-19)28-14-16-4-2-8-26-13-16/h2-4,7-11,13,15,18-19,28H,1,5-6,12,14H2,(H,27,29)(H,30,31).

What are the key properties of 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine?

1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine has a molecular weight of 432.96 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-3-N-(pyridin-3-ylmethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 50939067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).