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

C29H39ClN6 — CID 50939463

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

4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 50939463) has the molecular formula C29H39ClN6 and a molecular weight of 507.13 g/mol. Its IUPAC name is 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
• PubChem CID: 50939463
• Molecular Formula: C29H39ClN6
• Molecular Weight: 507.13 g/mol
• Exact Mass: 506.29
• IUPAC Name: 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
• SMILES: Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCC(NC3CCN(C4CCCCC4)CC3)CC2)n1
• InChI: InChI=1S/C29H39ClN6/c30-27-17-20(26-19-32-29-25(26)7-4-14-31-29)18-28(35-27)34-22-10-8-21(9-11-22)33-23-12-15-36(16-13-23)24-5-2-1-3-6-24/h4,7,14,17-19,21-24,33H,1-3,5-6,8-13,15-16H2,(H,31,32)(H,34,35)
• InChIKey: MSHHLWLIDXZNON-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.13
LogP ≤ 5	6.39
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 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine?

The IUPAC name of 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine (CID 50939463) is 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine.

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

The canonical SMILES for 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine is Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCC(NC3CCN(C4CCCCC4)CC3)CC2)n1.

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

The InChIKey is MSHHLWLIDXZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6/c30-27-17-20(26-19-32-29-25(26)7-4-14-31-29)18-28(35-27)34-22-10-8-21(9-11-22)33-23-12-15-36(16-13-23)24-5-2-1-3-6-24/h4,7,14,17-19,21-24,33H,1-3,5-6,8-13,15-16H2,(H,31,32)(H,34,35).

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

4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 507.13 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-1-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50939463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).