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

C32H29F3N6OS — CID 71655710

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

4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 71655710) has the molecular formula C32H29F3N6OS and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
• PubChem CID: 71655710
• Molecular Formula: C32H29F3N6OS
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4ccc(C(F)(F)F)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C32H29F3N6OS/c1-18(2)26-14-13-25-29(40-26)37-17-38-30(25)41-27-16-21(6-15-28(27)43-24-11-9-23(36)10-12-24)31(42)39-19(3)20-4-7-22(8-5-20)32(33,34)35/h4-19H,36H2,1-3H3,(H,39,42)(H,37,38,40,41)
• InChIKey: UDEQBAULCJLFKI-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	8.14
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-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 71655710) is 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

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

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)c4ccc(C(F)(F)F)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1.

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

The InChIKey is UDEQBAULCJLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6OS/c1-18(2)26-14-13-25-29(40-26)37-17-38-30(25)41-27-16-21(6-15-28(27)43-24-11-9-23(36)10-12-24)31(42)39-19(3)20-4-7-22(8-5-20)32(33,34)35/h4-19H,36H2,1-3H3,(H,39,42)(H,37,38,40,41).

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

4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 602.69 g/mol, XLogP of 8.14, 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-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 71655710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).