methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate

C32H30N6O3S — CID 67041202

About methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate

methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate (PubChem CID 67041202) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate
• PubChem CID: 67041202
• Molecular Formula: C32H30N6O3S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.21
• IUPAC Name: methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate
• SMILES: COC(=O)[C@H](NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1)c1ccccc1
• InChI: InChI=1S/C32H30N6O3S/c1-19(2)25-15-14-24-29(36-25)34-18-35-30(24)37-26-17-21(9-16-27(26)42-23-12-10-22(33)11-13-23)31(39)38-28(32(40)41-3)20-7-5-4-6-8-20/h4-19,28H,33H2,1-3H3,(H,38,39)(H,34,35,36,37)/t28-/m1/s1
• InChIKey: ONYGIFONPHGTAS-MUUNZHRXSA-N
• XLogP: 6.27
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate?

The IUPAC name of methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate (CID 67041202) is methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate?

The canonical SMILES for methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate?

The InChIKey is ONYGIFONPHGTAS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H30N6O3S/c1-19(2)25-15-14-24-29(36-25)34-18-35-30(24)37-26-17-21(9-16-27(26)42-23-12-10-22(33)11-13-23)31(39)38-28(32(40)41-3)20-7-5-4-6-8-20/h4-19,28H,33H2,1-3H3,(H,38,39)(H,34,35,36,37)/t28-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate?

methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate has a molecular weight of 578.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate is sourced from PubChem (CID 67041202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).