5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C25H22F4N6O — CID 11627419

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIInChI=1S/C25H22F4N6O/c1-34-8-10-35(11-9-34)22-7-5-18(25(27,28)29)13-21(22)33-23(36)19-12-16(4-6-20(19)26)2-3-17-14-31-24(30)32-15-17/h4-7,12-15H,8-11H2,1H3,(H,33,36)(H2,30,31,32)
InChIKeyAVHVXKAONMHRSS-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.62
Rot. Bonds3

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11627419) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11627419
Molecular FormulaC25H22F4N6O
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1
InChIInChI=1S/C25H22F4N6O/c1-34-8-10-35(11-9-34)22-7-5-18(25(27,28)29)13-21(22)33-23(36)19-12-16(4-6-20(19)26)2-3-17-14-31-24(30)32-15-17/h4-7,12-15H,8-11H2,1H3,(H,33,36)(H2,30,31,32)
InChIKeyAVHVXKAONMHRSS-UHFFFAOYSA-N
XLogP3.62
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Mocetinostat
CID 9865515
Bafetinib
CID 11387605
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 11627419) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AVHVXKAONMHRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O/c1-34-8-10-35(11-9-34)22-7-5-18(25(27,28)29)13-21(22)33-23(36)19-12-16(4-6-20(19)26)2-3-17-14-31-24(30)32-15-17/h4-7,12-15H,8-11H2,1H3,(H,33,36)(H2,30,31,32).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 498.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).