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

C31H29FN6OS — CID 67040405

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040405) has the molecular formula C31H29FN6OS and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)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-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040405
• Molecular Formula: C31H29FN6OS
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.21
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccc(F)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C31H29FN6OS/c1-18(2)26-14-13-25-29(37-26)34-17-35-30(25)38-27-16-21(6-15-28(27)40-24-11-9-23(33)10-12-24)31(39)36-19(3)20-4-7-22(32)8-5-20/h4-19H,33H2,1-3H3,(H,36,39)(H,34,35,37,38)/t19-/m0/s1
• InChIKey: JCQLJHQMDNVIAM-IBGZPJMESA-N
• XLogP: 7.26
• 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	552.68
LogP ≤ 5	7.26
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-fluorophenyl)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-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040405) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccc(F)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1.

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

The InChIKey is JCQLJHQMDNVIAM-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29FN6OS/c1-18(2)26-14-13-25-29(37-26)34-17-35-30(25)38-27-16-21(6-15-28(27)40-24-11-9-23(33)10-12-24)31(39)36-19(3)20-4-7-22(32)8-5-20/h4-19H,33H2,1-3H3,(H,36,39)(H,34,35,37,38)/t19-/m0/s1.

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 552.68 g/mol, XLogP of 7.26, 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-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).