1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide

C31H29F4N7O2 — CID 59381886

About 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide

1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide (PubChem CID 59381886) has the molecular formula C31H29F4N7O2 and a molecular weight of 607.61 g/mol. Its IUPAC name is 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
• PubChem CID: 59381886
• Molecular Formula: C31H29F4N7O2
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
• InChI: InChI=1S/C31H29F4N7O2/c1-19-3-4-20(28(43)40-27-16-21(31(33,34)35)5-10-26(27)32)15-25(19)29(44)38-23-17-36-30(37-18-23)39-22-6-8-24(9-7-22)42-13-11-41(2)12-14-42/h3-10,15-18H,11-14H2,1-2H3,(H,38,44)(H,40,43)(H,36,37,39)
• InChIKey: OSOQCNWESLJGHZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	5.94
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 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide (CID 59381886) is 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.

What is the InChIKey of 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?

The InChIKey is OSOQCNWESLJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7O2/c1-19-3-4-20(28(43)40-27-16-21(31(33,34)35)5-10-26(27)32)15-25(19)29(44)38-23-17-36-30(37-18-23)39-22-6-8-24(9-7-22)42-13-11-41(2)12-14-42/h3-10,15-18H,11-14H2,1-2H3,(H,38,44)(H,40,43)(H,36,37,39).

What are the key properties of 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide?

1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide has a molecular weight of 607.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59381886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).