4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C33H36ClN7O3S — CID 87192636

About 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87192636) has the molecular formula C33H36ClN7O3S and a molecular weight of 646.22 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
• PubChem CID: 87192636
• Molecular Formula: C33H36ClN7O3S
• Molecular Weight: 646.22 g/mol
• Exact Mass: 645.23
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(-c3cnn(CCN4CCOCC4)c3)cnc21
• InChI: InChI=1S/C33H36ClN7O3S/c34-31-18-24(19-32(38-31)37-27-7-3-1-4-8-27)30-23-41(45(42,43)28-9-5-2-6-10-28)33-29(30)17-25(20-35-33)26-21-36-40(22-26)12-11-39-13-15-44-16-14-39/h2,5-6,9-10,17-23,27H,1,3-4,7-8,11-16H2,(H,37,38)
• InChIKey: LFXCHJSIBXPXJN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.22
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 87192636) is 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(-c3cnn(CCN4CCOCC4)c3)cnc21.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?

The InChIKey is LFXCHJSIBXPXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O3S/c34-31-18-24(19-32(38-31)37-27-7-3-1-4-8-27)30-23-41(45(42,43)28-9-5-2-6-10-28)33-29(30)17-25(20-35-33)26-21-36-40(22-26)12-11-39-13-15-44-16-14-39/h2,5-6,9-10,17-23,27H,1,3-4,7-8,11-16H2,(H,37,38).

What are the key properties of 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?

4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 646.22 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87192636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).