1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one

C30H27N5OS — CID 11713130

About 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one

1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one (PubChem CID 11713130) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one.

Molecular Properties

• Compound Name: 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one
• PubChem CID: 11713130
• Molecular Formula: C30H27N5OS
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1
• InChI: InChI=1S/C30H27N5OS/c1-37-30-33-19-23-17-25(21-7-3-2-4-8-21)28(34-29(23)35-30)22-13-11-20(12-14-22)18-32-16-15-27(36)24-9-5-6-10-26(24)31/h2-14,17,19,32H,15-16,18,31H2,1H3
• InChIKey: LQOQPLJMWKFALQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one?

The IUPAC name of 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one (CID 11713130) is 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one.

What is the SMILES notation for 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one?

The canonical SMILES for 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1.

What is the InChIKey of 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one?

The InChIKey is LQOQPLJMWKFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c1-37-30-33-19-23-17-25(21-7-3-2-4-8-21)28(34-29(23)35-30)22-13-11-20(12-14-22)18-32-16-15-27(36)24-9-5-6-10-26(24)31/h2-14,17,19,32H,15-16,18,31H2,1H3.

What are the key properties of 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one?

1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one has a molecular weight of 505.65 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminophenyl)-3-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-one is sourced from PubChem (CID 11713130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).