N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

C29H34F3N7O2 — CID 90655285

IUPACN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1
InChIInChI=1S/C29H34F3N7O2/c1-18(2)35-28-33-15-22(16-34-28)27(41)37-25-13-20(6-5-19(25)3)26(40)36-23-8-7-21(24(14-23)29(30,31)32)17-39-11-9-38(4)10-12-39/h5-8,13-16,18H,9-12,17H2,1-4H3,(H,36,40)(H,37,41)(H,33,34,35)
InChIKeyZCMYRJKAOMVSNJ-UHFFFAOYSA-N
MW569.63 g/mol
LogP4.88
Rot. Bonds8

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 90655285) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID90655285
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1
InChIInChI=1S/C29H34F3N7O2/c1-18(2)35-28-33-15-22(16-34-28)27(41)37-25-13-20(6-5-19(25)3)26(40)36-23-8-7-21(24(14-23)29(30,31)32)17-39-11-9-38(4)10-12-39/h5-8,13-16,18H,9-12,17H2,1-4H3,(H,36,40)(H,37,41)(H,33,34,35)
InChIKeyZCMYRJKAOMVSNJ-UHFFFAOYSA-N
XLogP4.88
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide 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 N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (CID 90655285) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1.
What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ZCMYRJKAOMVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-18(2)35-28-33-15-22(16-34-28)27(41)37-25-13-20(6-5-19(25)3)26(40)36-23-8-7-21(24(14-23)29(30,31)32)17-39-11-9-38(4)10-12-39/h5-8,13-16,18H,9-12,17H2,1-4H3,(H,36,40)(H,37,41)(H,33,34,35).
What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).