N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C32H31F4N7O3 — CID 24882476

About N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 24882476) has the molecular formula C32H31F4N7O3 and a molecular weight of 637.64 g/mol. Its IUPAC name is N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 24882476
• Molecular Formula: C32H31F4N7O3
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.24
• IUPAC Name: N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
• InChI: InChI=1S/C32H31F4N7O3/c1-19-7-8-20(28(44)39-25-6-4-5-24(27(25)33)32(34,35)36)17-26(19)40-29(45)23-18-37-31(41-30(23)46-3)38-21-9-11-22(12-10-21)43-15-13-42(2)14-16-43/h4-12,17-18H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)
• InChIKey: AUXWRZFXSWNNSA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 24882476) is N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C.

What is the InChIKey of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is AUXWRZFXSWNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N7O3/c1-19-7-8-20(28(44)39-25-6-4-5-24(27(25)33)32(34,35)36)17-26(19)40-29(45)23-18-37-31(41-30(23)46-3)38-21-9-11-22(12-10-21)43-15-13-42(2)14-16-43/h4-12,17-18H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41).

What are the key properties of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 637.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 24882476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).