(4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C32H29ClN6O3S — CID 140738430

About (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 140738430) has the molecular formula C32H29ClN6O3S and a molecular weight of 613.14 g/mol. Its IUPAC name is (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 140738430
• Molecular Formula: C32H29ClN6O3S
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.17
• IUPAC Name: (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Nc1ccc(C(=O)N2C3CCC2CC(Nc2ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n2)C3)cc1
• InChI: InChI=1S/C32H29ClN6O3S/c33-28-18-35-32(36-22-16-23-14-15-24(17-22)39(23)31(40)20-10-12-21(34)13-11-20)37-30(28)27-19-38(29-9-5-4-8-26(27)29)43(41,42)25-6-2-1-3-7-25/h1-13,18-19,22-24H,14-17,34H2,(H,35,36,37)
• InChIKey: RLTUQAAROROZNC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 140738430) is (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Nc1ccc(C(=O)N2C3CCC2CC(Nc2ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n2)C3)cc1.

What is the InChIKey of (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is RLTUQAAROROZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O3S/c33-28-18-35-32(36-22-16-23-14-15-24(17-22)39(23)31(40)20-10-12-21(34)13-11-20)37-30(28)27-19-38(29-9-5-4-8-26(27)29)43(41,42)25-6-2-1-3-7-25/h1-13,18-19,22-24H,14-17,34H2,(H,35,36,37).

What are the key properties of (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

(4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 613.14 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 140738430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).