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

C32H32N6O2S — CID 67040769

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040769) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040769
• Molecular Formula: C32H32N6O2S
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.23
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](CCO)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C32H32N6O2S/c1-20(2)26-14-13-25-30(36-26)34-19-35-31(25)37-28-18-22(8-15-29(28)41-24-11-9-23(33)10-12-24)32(40)38-27(16-17-39)21-6-4-3-5-7-21/h3-15,18-20,27,39H,16-17,33H2,1-2H3,(H,38,40)(H,34,35,36,37)/t27-/m0/s1
• InChIKey: KIPALWXSBYZFRF-MHZLTWQESA-N
• XLogP: 6.48
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
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-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040769) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-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)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](CCO)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1.

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

The InChIKey is KIPALWXSBYZFRF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-20(2)26-14-13-25-30(36-26)34-19-35-31(25)37-28-18-22(8-15-29(28)41-24-11-9-23(33)10-12-24)32(40)38-27(16-17-39)21-6-4-3-5-7-21/h3-15,18-20,27,39H,16-17,33H2,1-2H3,(H,38,40)(H,34,35,36,37)/t27-/m0/s1.

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 564.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).