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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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).