1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C27H26F4N4O3 — CID 146546784

IUPAC1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2NCCO)C(=O)N1C
InChIInChI=1S/C27H26F4N4O3/c1-15-18-7-6-16(26(37)33-13-19-22(30)11-17(28)12-23(19)31)10-25(18)35(27(38)34(15)2)14-20-21(29)4-3-5-24(20)32-8-9-36/h3-7,10-12,15,32,36H,8-9,13-14H2,1-2H3,(H,33,37)
InChIKeyJPAIZYRAQXQXEE-UHFFFAOYSA-N
MW530.52 g/mol
LogP4.71
Rot. Bonds8

About 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146546784) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146546784
Molecular FormulaC27H26F4N4O3
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC Name1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2NCCO)C(=O)N1C
InChIInChI=1S/C27H26F4N4O3/c1-15-18-7-6-16(26(37)33-13-19-22(30)11-17(28)12-23(19)31)10-25(18)35(27(38)34(15)2)14-20-21(29)4-3-5-24(20)32-8-9-36/h3-7,10-12,15,32,36H,8-9,13-14H2,1-2H3,(H,33,37)
InChIKeyJPAIZYRAQXQXEE-UHFFFAOYSA-N
XLogP4.71
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146546784) is 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2NCCO)C(=O)N1C.
What is the InChIKey of 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is JPAIZYRAQXQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c1-15-18-7-6-16(26(37)33-13-19-22(30)11-17(28)12-23(19)31)10-25(18)35(27(38)34(15)2)14-20-21(29)4-3-5-24(20)32-8-9-36/h3-7,10-12,15,32,36H,8-9,13-14H2,1-2H3,(H,33,37).
What are the key properties of 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).