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

C32H32F3N7O2 — CID 24823590

IUPAC2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(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)
InChIKeyYNJXLRWECIJSPA-UHFFFAOYSA-N
MW603.65 g/mol
LogP6.11
Rot. Bonds7

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

2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 24823590) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID24823590
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(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)
InChIKeyYNJXLRWECIJSPA-UHFFFAOYSA-N
XLogP6.11
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-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-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 24823590) is 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-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-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-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(N3CCN(C)CC3)cc2)nc1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YNJXLRWECIJSPA-UHFFFAOYSA-N. 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).
What are the key properties of 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 603.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24823590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).