4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide

C24H25F3N6O — CID 170790895

IUPAC4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)c2)CC1
InChIInChI=1S/C24H25F3N6O/c1-32-11-13-33(14-12-32)20-4-2-3-19(15-20)30-23-28-10-9-21(31-23)17-5-7-18(8-6-17)22(34)29-16-24(25,26)27/h2-10,15H,11-14,16H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyLFPXKVQRGDURDY-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.93
Rot. Bonds6

About 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 170790895) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID170790895
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)c2)CC1
InChIInChI=1S/C24H25F3N6O/c1-32-11-13-33(14-12-32)20-4-2-3-19(15-20)30-23-28-10-9-21(31-23)17-5-7-18(8-6-17)22(34)29-16-24(25,26)27/h2-10,15H,11-14,16H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyLFPXKVQRGDURDY-UHFFFAOYSA-N
XLogP3.93
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790854
N-[(3-carbamoylphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777093
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide
CID 178034845
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69064346
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748
4-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
CID 155689087
3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 67476740
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716802

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 170790895) is 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)c2)CC1.
What is the InChIKey of 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LFPXKVQRGDURDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-32-11-13-33(14-12-32)20-4-2-3-19(15-20)30-23-28-10-9-21(31-23)17-5-7-18(8-6-17)22(34)29-16-24(25,26)27/h2-10,15H,11-14,16H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 470.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 170790895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).