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

C33H34N6O2S — CID 69264024

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

4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 69264024) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 69264024
• Molecular Formula: C33H34N6O2S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: Cc1ccccc1OC(C)(C)NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1
• InChI: InChI=1S/C33H34N6O2S/c1-20(2)26-16-15-25-30(37-26)35-19-36-31(25)38-27-18-22(10-17-29(27)42-24-13-11-23(34)12-14-24)32(40)39-33(4,5)41-28-9-7-6-8-21(28)3/h6-20H,34H2,1-5H3,(H,39,40)(H,35,36,37,38)
• InChIKey: KOMYWNYIFXFVSI-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 115.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 69264024) is 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

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

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is Cc1ccccc1OC(C)(C)NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1.

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

The InChIKey is KOMYWNYIFXFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-20(2)26-16-15-25-30(37-26)35-19-36-31(25)38-27-18-22(10-17-29(27)42-24-13-11-23(34)12-14-24)32(40)39-33(4,5)41-28-9-7-6-8-21(28)3/h6-20H,34H2,1-5H3,(H,39,40)(H,35,36,37,38).

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

4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 578.74 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 69264024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).