N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide

C31H35N7O3S — CID 143728289

About N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide

N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide (PubChem CID 143728289) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide.

Molecular Properties

• Compound Name: N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
• PubChem CID: 143728289
• Molecular Formula: C31H35N7O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
• SMILES: CNc1ccc(Nc2ncc(OC)c(Sc3ccc(NC(=O)CCNc4ccc(N5CCOCC5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C31H35N7O3S/c1-32-22-3-5-25(6-4-22)36-31-34-21-28(40-2)30(37-31)42-27-13-9-24(10-14-27)35-29(39)15-16-33-23-7-11-26(12-8-23)38-17-19-41-20-18-38/h3-14,21,32-33H,15-20H2,1-2H3,(H,35,39)(H,34,36,37)
• InChIKey: DBOVUSQULAMVHY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 112.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide?

The IUPAC name of N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide (CID 143728289) is N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide.

What is the SMILES notation for N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide?

The canonical SMILES for N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide is CNc1ccc(Nc2ncc(OC)c(Sc3ccc(NC(=O)CCNc4ccc(N5CCOCC5)cc4)cc3)n2)cc1.

What is the InChIKey of N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide?

The InChIKey is DBOVUSQULAMVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-32-22-3-5-25(6-4-22)36-31-34-21-28(40-2)30(37-31)42-27-13-9-24(10-14-27)35-29(39)15-16-33-23-7-11-26(12-8-23)38-17-19-41-20-18-38/h3-14,21,32-33H,15-20H2,1-2H3,(H,35,39)(H,34,36,37).

What are the key properties of N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide?

N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide has a molecular weight of 585.73 g/mol, XLogP of 5.70, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide is sourced from PubChem (CID 143728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).