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

C31H30N6O2S — CID 67040734

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

4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040734) has the molecular formula C31H30N6O2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040734
• Molecular Formula: C31H30N6O2S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](CO)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C31H30N6O2S/c1-19(2)25-14-13-24-29(35-25)33-18-34-30(24)36-26-16-21(8-15-28(26)40-23-11-9-22(32)10-12-23)31(39)37-27(17-38)20-6-4-3-5-7-20/h3-16,18-19,27,38H,17,32H2,1-2H3,(H,37,39)(H,33,34,35,36)/t27-/m0/s1
• InChIKey: FPIDRFVVLBHBQV-MHZLTWQESA-N
• XLogP: 6.09
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	6.09
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-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040734) is 4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

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

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

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

The InChIKey is FPIDRFVVLBHBQV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30N6O2S/c1-19(2)25-14-13-24-29(35-25)33-18-34-30(24)36-26-16-21(8-15-28(26)40-23-11-9-22(32)10-12-23)31(39)37-27(17-38)20-6-4-3-5-7-20/h3-16,18-19,27,38H,17,32H2,1-2H3,(H,37,39)(H,33,34,35,36)/t27-/m0/s1.

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

4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 550.69 g/mol, XLogP of 6.09, 9 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-[(1R)-2-hydroxy-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).