2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide

C27H19F3N6O — CID 88891301

IUPAC2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
SMILESO=C(Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1)C(F)(F)F
InChIInChI=1S/C27H19F3N6O/c28-27(29,30)26(37)34-20-13-18(14-31-15-20)24-35-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(36-24)33-16-19-9-4-5-12-32-19/h1-15H,16H2,(H,34,37)(H,33,35,36)
InChIKeyZWSWKWIYQJPNNK-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.87
Rot. Bonds6

About 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide

2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide (PubChem CID 88891301) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
PubChem CID88891301
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC Name2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
SMILESO=C(Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1)C(F)(F)F
InChIInChI=1S/C27H19F3N6O/c28-27(29,30)26(37)34-20-13-18(14-31-15-20)24-35-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(36-24)33-16-19-9-4-5-12-32-19/h1-15H,16H2,(H,34,37)(H,33,35,36)
InChIKeyZWSWKWIYQJPNNK-UHFFFAOYSA-N
XLogP5.87
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide (CID 88891301) is 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide is O=C(Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide?
The InChIKey is ZWSWKWIYQJPNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c28-27(29,30)26(37)34-20-13-18(14-31-15-20)24-35-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(36-24)33-16-19-9-4-5-12-32-19/h1-15H,16H2,(H,34,37)(H,33,35,36).
What are the key properties of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide?
2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide has a molecular weight of 500.48 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 88891301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).