5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

C27H25F4N5O2 — CID 137205116

IUPAC5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESC=C/C(=N\[C@@H](CC)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1)c1cc[nH]c1NC
InChIInChI=1S/C27H25F4N5O2/c1-4-20(18-12-13-33-24(18)32-3)34-21(5-2)25-35-22-11-7-10-19(28)23(22)26(37)36(25)16-8-6-9-17(14-16)38-15-27(29,30)31/h4,6-14,21,32-33H,1,5,15H2,2-3H3/b34-20+/t21-/m0/s1
InChIKeyZNPBPGMRLHJUBI-OSOATCBPSA-N
MW527.52 g/mol
LogP5.96
Rot. Bonds9

About 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (PubChem CID 137205116) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
PubChem CID137205116
Molecular FormulaC27H25F4N5O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESC=C/C(=N\[C@@H](CC)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1)c1cc[nH]c1NC
InChIInChI=1S/C27H25F4N5O2/c1-4-20(18-12-13-33-24(18)32-3)34-21(5-2)25-35-22-11-7-10-19(28)23(22)26(37)36(25)16-8-6-9-17(14-16)38-15-27(29,30)31/h4,6-14,21,32-33H,1,5,15H2,2-3H3/b34-20+/t21-/m0/s1
InChIKeyZNPBPGMRLHJUBI-OSOATCBPSA-N
XLogP5.96
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
CID 86272624
N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
CID 138475737
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 140814467
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (CID 137205116) is 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is C=C/C(=N\[C@@H](CC)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1)c1cc[nH]c1NC.
What is the InChIKey of 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The InChIKey is ZNPBPGMRLHJUBI-OSOATCBPSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-4-20(18-12-13-33-24(18)32-3)34-21(5-2)25-35-22-11-7-10-19(28)23(22)26(37)36(25)16-8-6-9-17(14-16)38-15-27(29,30)31/h4,6-14,21,32-33H,1,5,15H2,2-3H3/b34-20+/t21-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one has a molecular weight of 527.52 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-[1-[2-(methylamino)-1H-pyrrol-3-yl]prop-2-enylideneamino]propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 137205116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).