6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C22H21ClN6 — CID 87191460

About 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191460) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
• PubChem CID: 87191460
• Molecular Formula: C22H21ClN6
• Molecular Weight: 404.91 g/mol
• Exact Mass: 404.15
• IUPAC Name: 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
• SMILES: Clc1cc(-c2c[nH]c3ncc(-c4cncnc4)cc23)cc(NC2CCCCC2)n1
• InChI: InChI=1S/C22H21ClN6/c23-20-7-14(8-21(29-20)28-17-4-2-1-3-5-17)19-12-27-22-18(19)6-15(11-26-22)16-9-24-13-25-10-16/h6-13,17H,1-5H2,(H,26,27)(H,28,29)
• InChIKey: XQDZAHJIGDOZJZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.91
LogP ≤ 5	5.48
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 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The IUPAC name of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191460) is 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

What is the SMILES notation for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The canonical SMILES for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncc(-c4cncnc4)cc23)cc(NC2CCCCC2)n1.

What is the InChIKey of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

The InChIKey is XQDZAHJIGDOZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c23-20-7-14(8-21(29-20)28-17-4-2-1-3-5-17)19-12-27-22-18(19)6-15(11-26-22)16-9-24-13-25-10-16/h6-13,17H,1-5H2,(H,26,27)(H,28,29).

What are the key properties of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?

6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 404.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).