4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C32H32N6OS — CID 67040678

About 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040678) has the molecular formula C32H32N6OS and a molecular weight of 548.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040678
• Molecular Formula: C32H32N6OS
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.24
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: Cc1ccc([C@H](C)NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc1
• InChI: InChI=1S/C32H32N6OS/c1-19(2)27-15-14-26-30(37-27)34-18-35-31(26)38-28-17-23(9-16-29(28)40-25-12-10-24(33)11-13-25)32(39)36-21(4)22-7-5-20(3)6-8-22/h5-19,21H,33H2,1-4H3,(H,36,39)(H,34,35,37,38)/t21-/m0/s1
• InChIKey: PYTMYWDNRHEZEK-NRFANRHFSA-N
• XLogP: 7.42
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040678) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc([C@H](C)NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is PYTMYWDNRHEZEK-NRFANRHFSA-N. The full InChI is InChI=1S/C32H32N6OS/c1-19(2)27-15-14-26-30(37-27)34-18-35-31(26)38-28-17-23(9-16-29(28)40-25-12-10-24(33)11-13-25)32(39)36-21(4)22-7-5-20(3)6-8-22/h5-19,21H,33H2,1-4H3,(H,36,39)(H,34,35,37,38)/t21-/m0/s1.

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 548.72 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).