4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H33F3N8O2 — CID 25055976

IUPAC4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-19-4-6-22(15-24(19)30(31,32)33)29(42)37-23-7-5-20(2)25(16-23)38-28-14-21(3)39-41(28)27-17-26(35-18-36-27)34-8-9-40-10-12-43-13-11-40/h4-7,14-18,38H,8-13H2,1-3H3,(H,37,42)(H,34,35,36)
InChIKeyYBIIFJAQKBSUHM-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.35
Rot. Bonds9

About 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25055976) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25055976
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-19-4-6-22(15-24(19)30(31,32)33)29(42)37-23-7-5-20(2)25(16-23)38-28-14-21(3)39-41(28)27-17-26(35-18-36-27)34-8-9-40-10-12-43-13-11-40/h4-7,14-18,38H,8-13H2,1-3H3,(H,37,42)(H,34,35,36)
InChIKeyYBIIFJAQKBSUHM-UHFFFAOYSA-N
XLogP5.35
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]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 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25055976) is 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.
What is the InChIKey of 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YBIIFJAQKBSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-19-4-6-22(15-24(19)30(31,32)33)29(42)37-23-7-5-20(2)25(16-23)38-28-14-21(3)39-41(28)27-17-26(35-18-36-27)34-8-9-40-10-12-43-13-11-40/h4-7,14-18,38H,8-13H2,1-3H3,(H,37,42)(H,34,35,36).
What are the key properties of 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.64 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25055976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).