2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

C32H33F3N7O2+ — CID 44629659

IUPAC2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)/p+1
InChIKeyYNJXLRWECIJSPA-UHFFFAOYSA-O
MW604.66 g/mol
LogP4.70
Rot. Bonds7

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

2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 44629659) has the molecular formula C32H33F3N7O2+ and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID44629659
Molecular FormulaC32H33F3N7O2+
Molecular Weight604.66 g/mol
Exact Mass604.26
IUPAC Name2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1
InChIInChI=1S/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)/p+1
InChIKeyYNJXLRWECIJSPA-UHFFFAOYSA-O
XLogP4.70
TPSA103.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.70
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 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 44629659) is 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YNJXLRWECIJSPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)/p+1.
What are the key properties of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 604.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44629659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).