4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C28H35F2N7O — CID 175467004

About 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 175467004) has the molecular formula C28H35F2N7O and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 175467004
• Molecular Formula: C28H35F2N7O
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.29
• IUPAC Name: 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NCCC(C)(F)F
• InChI: InChI=1S/C28H35F2N7O/c1-19-6-5-7-20(2)24(19)34-26(38)23-18-32-27(35-25(23)31-13-12-28(3,29)30)33-21-8-10-22(11-9-21)37-16-14-36(4)15-17-37/h5-11,18H,12-17H2,1-4H3,(H,34,38)(H2,31,32,33,35)
• InChIKey: DCFPHOATLVVCRK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 175467004) is 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NCCC(C)(F)F.

What is the InChIKey of 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is DCFPHOATLVVCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O/c1-19-6-5-7-20(2)24(19)34-26(38)23-18-32-27(35-25(23)31-13-12-28(3,29)30)33-21-8-10-22(11-9-21)37-16-14-36(4)15-17-37/h5-11,18H,12-17H2,1-4H3,(H,34,38)(H2,31,32,33,35).

What are the key properties of 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 175467004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).