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

C31H31F3N7O2+ — CID 44629658

IUPAC4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1
InChIInChI=1S/C31H30F3N7O2/c1-20-6-7-21(28(42)37-24-5-3-4-22(17-24)31(32,33)34)16-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)/p+1
InChIKeyJZLAJYOZJKREKH-UHFFFAOYSA-O
MW590.63 g/mol
LogP4.39
Rot. Bonds7

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

4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 44629658) has the molecular formula C31H31F3N7O2+ and a molecular weight of 590.63 g/mol. Its IUPAC name is 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID44629658
Molecular FormulaC31H31F3N7O2+
Molecular Weight590.63 g/mol
Exact Mass590.25
IUPAC Name4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1
InChIInChI=1S/C31H30F3N7O2/c1-20-6-7-21(28(42)37-24-5-3-4-22(17-24)31(32,33)34)16-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)/p+1
InChIKeyJZLAJYOZJKREKH-UHFFFAOYSA-O
XLogP4.39
TPSA103.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 44629658) is 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1.
What is the InChIKey of 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is JZLAJYOZJKREKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30F3N7O2/c1-20-6-7-21(28(42)37-24-5-3-4-22(17-24)31(32,33)34)16-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)/p+1.
What are the key properties of 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 590.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44629658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).