4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

C28H27F3N8O — CID 155689087

IUPAC4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)cc1Nc1nccc(-c2cnccn2)n1
InChIInChI=1S/C28H27F3N8O/c1-18-3-4-19(15-24(18)37-27-34-8-7-23(36-27)25-17-32-9-10-33-25)26(40)35-22-6-5-20(16-21(22)28(29,30)31)39-13-11-38(2)12-14-39/h3-10,15-17H,11-14H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyCRKOPOWDEONDCD-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.01
Rot. Bonds6

About 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 155689087) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
PubChem CID155689087
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)cc1Nc1nccc(-c2cnccn2)n1
InChIInChI=1S/C28H27F3N8O/c1-18-3-4-19(15-24(18)37-27-34-8-7-23(36-27)25-17-32-9-10-33-25)26(40)35-22-6-5-20(16-21(22)28(29,30)31)39-13-11-38(2)12-14-39/h3-10,15-17H,11-14H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyCRKOPOWDEONDCD-UHFFFAOYSA-N
XLogP5.01
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
CID 155689010
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
CID 69155932
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 69231860
4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155688874
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331304
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 155688875
4-methyl-3-[[4-(5-methylpyrazin-2-yl)pyrimidin-2-yl]amino]benzoic acid
CID 69020290
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788437
4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
CID 155689173
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide (CID 155689087) is 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)cc1Nc1nccc(-c2cnccn2)n1.
What is the InChIKey of 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is CRKOPOWDEONDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-18-3-4-19(15-24(18)37-27-34-8-7-23(36-27)25-17-32-9-10-33-25)26(40)35-22-6-5-20(16-21(22)28(29,30)31)39-13-11-38(2)12-14-39/h3-10,15-17H,11-14H2,1-2H3,(H,35,40)(H,34,36,37).
What are the key properties of 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 155689087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).