3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C27H27F3N8O — CID 68703008

IUPAC3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(/C=C/CN)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C27H27F3N8O/c1-16-6-7-21(35-26(39)19-10-18(5-4-8-31)11-20(12-19)27(28,29)30)13-22(16)36-25-9-17(2)37-38(25)24-14-23(32-3)33-15-34-24/h4-7,9-15,36H,8,31H2,1-3H3,(H,35,39)(H,32,33,34)/b5-4+
InChIKeyFKBPVLYPTQTNMU-SNAWJCMRSA-N
MW536.56 g/mol
LogP5.31
Rot. Bonds8

About 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 68703008) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID68703008
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(/C=C/CN)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C27H27F3N8O/c1-16-6-7-21(35-26(39)19-10-18(5-4-8-31)11-20(12-19)27(28,29)30)13-22(16)36-25-9-17(2)37-38(25)24-14-23(32-3)33-15-34-24/h4-7,9-15,36H,8,31H2,1-3H3,(H,35,39)(H,32,33,34)/b5-4+
InChIKeyFKBPVLYPTQTNMU-SNAWJCMRSA-N
XLogP5.31
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Pluripotin
CID 12003241
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Takeda103A
CID 11155477
Type II inhibitor, 2
CID 11518032
B-Raf IN 1
CID 24884503
CID 122419381
CID 122419381
Benzamide, 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]-2-pyrimidinyl]amino]-
CID 23657635
3-({4-[(7-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138046
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964
4-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11215471
4-[[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11342334
N-[(2,6-difluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11524891

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 68703008) is 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(/C=C/CN)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FKBPVLYPTQTNMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-16-6-7-21(35-26(39)19-10-18(5-4-8-31)11-20(12-19)27(28,29)30)13-22(16)36-25-9-17(2)37-38(25)24-14-23(32-3)33-15-34-24/h4-7,9-15,36H,8,31H2,1-3H3,(H,35,39)(H,32,33,34)/b5-4+.
What are the key properties of 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68703008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).