N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C28H28F3N7O2 — CID 127029529

IUPACN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C28H28F3N7O2/c1-18-3-4-19(16-38-9-11-40-12-10-38)13-24(18)35-26(39)20-5-7-22(8-6-20)34-27-32-15-23(28(29,30)31)25(36-27)21-14-33-37(2)17-21/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,39)(H,32,34,36)
InChIKeyWDVOOJSCALJCJN-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.03
Rot. Bonds7

About N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127029529) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID127029529
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC NameN-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C28H28F3N7O2/c1-18-3-4-19(16-38-9-11-40-12-10-38)13-24(18)35-26(39)20-5-7-22(8-6-20)34-27-32-15-23(28(29,30)31)25(36-27)21-14-33-37(2)17-21/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,39)(H,32,34,36)
InChIKeyWDVOOJSCALJCJN-UHFFFAOYSA-N
XLogP5.03
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
Pluripotin
CID 12003241
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 25
CID 44232695
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116
N-ethyl-4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449803
N-ethyl-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449982
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
US10513523, Example 164
CID 122656013

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127029529) is N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WDVOOJSCALJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-18-3-4-19(16-38-9-11-40-12-10-38)13-24(18)35-26(39)20-5-7-22(8-6-20)34-27-32-15-23(28(29,30)31)25(36-27)21-14-33-37(2)17-21/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,39)(H,32,34,36).
What are the key properties of N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 551.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127029529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).