[2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate

C31H33N6O4PS — CID 69269039

About [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate

[2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate (PubChem CID 69269039) has the molecular formula C31H33N6O4PS and a molecular weight of 616.68 g/mol. Its IUPAC name is [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate
• PubChem CID: 69269039
• Molecular Formula: C31H33N6O4PS
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.20
• IUPAC Name: [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate
• SMILES: CC(C)c1ccc2c(Nc3cc(NC(C)(COP(=O)(O)O)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C31H33N6O4PS/c1-20(2)26-15-14-25-29(35-26)33-19-34-30(25)36-27-17-23(11-16-28(27)43-24-12-9-22(32)10-13-24)37-31(3,18-41-42(38,39)40)21-7-5-4-6-8-21/h4-17,19-20,37H,18,32H2,1-3H3,(H2,38,39,40)(H,33,34,35,36)
• InChIKey: ASZNEFJMODMJNW-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 155.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate?

The IUPAC name of [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate (CID 69269039) is [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate.

What is the SMILES notation for [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate?

The canonical SMILES for [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate is CC(C)c1ccc2c(Nc3cc(NC(C)(COP(=O)(O)O)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1.

What is the InChIKey of [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate?

The InChIKey is ASZNEFJMODMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N6O4PS/c1-20(2)26-15-14-25-29(35-26)33-19-34-30(25)36-27-17-23(11-16-28(27)43-24-12-9-22(32)10-13-24)37-31(3,18-41-42(38,39)40)21-7-5-4-6-8-21/h4-17,19-20,37H,18,32H2,1-3H3,(H2,38,39,40)(H,33,34,35,36).

What are the key properties of [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate?

[2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate has a molecular weight of 616.68 g/mol, XLogP of 7.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]anilino]-2-phenylpropyl] dihydrogen phosphate is sourced from PubChem (CID 69269039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).