2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one

C27H23F5N4O — CID 154628856

IUPAC2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one
SMILESN[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(NCC(F)(F)F)ccc2c(=O)n1-c1ccc(C2CC2)cc1
InChIInChI=1S/C27H23F5N4O/c28-18-9-15(10-19(29)12-18)11-23(33)25-35-24-13-20(34-14-27(30,31)32)5-8-22(24)26(37)36(25)21-6-3-17(4-7-21)16-1-2-16/h3-10,12-13,16,23,34H,1-2,11,14,33H2/t23-/m0/s1
InChIKeyLUCXRVLGTFKLCF-QHCPKHFHSA-N
MW514.50 g/mol
LogP5.76
Rot. Bonds7

About 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one

2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one (PubChem CID 154628856) has the molecular formula C27H23F5N4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one
PubChem CID154628856
Molecular FormulaC27H23F5N4O
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one
SMILESN[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(NCC(F)(F)F)ccc2c(=O)n1-c1ccc(C2CC2)cc1
InChIInChI=1S/C27H23F5N4O/c28-18-9-15(10-19(29)12-18)11-23(33)25-35-24-13-20(34-14-27(30,31)32)5-8-22(24)26(37)36(25)21-6-3-17(4-7-21)16-1-2-16/h3-10,12-13,16,23,34H,1-2,11,14,33H2/t23-/m0/s1
InChIKeyLUCXRVLGTFKLCF-QHCPKHFHSA-N
XLogP5.76
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one (CID 154628856) is 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one is N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(NCC(F)(F)F)ccc2c(=O)n1-c1ccc(C2CC2)cc1.
What is the InChIKey of 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one?
The InChIKey is LUCXRVLGTFKLCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F5N4O/c28-18-9-15(10-19(29)12-18)11-23(33)25-35-24-13-20(34-14-27(30,31)32)5-8-22(24)26(37)36(25)21-6-3-17(4-7-21)16-1-2-16/h3-10,12-13,16,23,34H,1-2,11,14,33H2/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one?
2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one has a molecular weight of 514.50 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one is sourced from PubChem (CID 154628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).