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

C29H39ClN6 — CID 87191388

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

4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 87191388) 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]-4-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]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
• PubChem CID: 87191388
• 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]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine
• SMILES: NC1CCC(N(c2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C2CCN(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C29H39ClN6/c30-27-17-20(26-19-33-29-25(26)7-4-14-32-29)18-28(34-27)36(23-10-8-21(31)9-11-23)24-12-15-35(16-13-24)22-5-2-1-3-6-22/h4,7,14,17-19,21-24H,1-3,5-6,8-13,15-16,31H2,(H,32,33)
• InChIKey: KVRYNFWSVTXNDY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 74.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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]-4-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]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine (CID 87191388) is 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-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]-4-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]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine is NC1CCC(N(c2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C2CCN(C3CCCCC3)CC2)CC1.

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

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

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

4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 507.13 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 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]-4-N-(1-cyclohexylpiperidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 87191388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).