3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide

C27H26F3N5O — CID 11547738

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C27H26F3N5O/c1-17-3-5-21(11-20(17)6-4-18-15-32-26(31)33-16-18)25(36)34-24-13-22(12-23(14-24)27(28,29)30)19-7-9-35(2)10-8-19/h3,5,11-16,19H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33)
InChIKeyBJPLXYCEEOIYML-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.85
Rot. Bonds3

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11547738) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11547738
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C27H26F3N5O/c1-17-3-5-21(11-20(17)6-4-18-15-32-26(31)33-16-18)25(36)34-24-13-22(12-23(14-24)27(28,29)30)19-7-9-35(2)10-8-19/h3,5,11-16,19H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33)
InChIKeyBJPLXYCEEOIYML-UHFFFAOYSA-N
XLogP4.85
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 11547738) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BJPLXYCEEOIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-17-3-5-21(11-20(17)6-4-18-15-32-26(31)33-16-18)25(36)34-24-13-22(12-23(14-24)27(28,29)30)19-7-9-35(2)10-8-19/h3,5,11-16,19H,7-10H2,1-2H3,(H,34,36)(H2,31,32,33).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 493.53 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11547738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).