5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C26H24F4N6O — CID 11598723

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIInChI=1S/C26H24F4N6O/c1-35-10-9-19(15-35)36(2)23-8-6-18(26(28,29)30)12-22(23)34-24(37)20-11-16(5-7-21(20)27)3-4-17-13-32-25(31)33-14-17/h5-8,11-14,19H,9-10,15H2,1-2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1
InChIKeyQIFRJLGKCVIXCZ-LJQANCHMSA-N
MW512.51 g/mol
LogP4.01
Rot. Bonds4

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11598723) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11598723
Molecular FormulaC26H24F4N6O
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIInChI=1S/C26H24F4N6O/c1-35-10-9-19(15-35)36(2)23-8-6-18(26(28,29)30)12-22(23)34-24(37)20-11-16(5-7-21(20)27)3-4-17-13-32-25(31)33-14-17/h5-8,11-14,19H,9-10,15H2,1-2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1
InChIKeyQIFRJLGKCVIXCZ-LJQANCHMSA-N
XLogP4.01
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.01
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-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 11598723) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CN1CC[C@@H](N(C)c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QIFRJLGKCVIXCZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-35-10-9-19(15-35)36(2)23-8-6-18(26(28,29)30)12-22(23)34-24(37)20-11-16(5-7-21(20)27)3-4-17-13-32-25(31)33-14-17/h5-8,11-14,19H,9-10,15H2,1-2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1.
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 512.51 g/mol, XLogP of 4.01, 4 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-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11598723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).