5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

C27H24F2N6O2 — CID 164917069

IUPAC5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESC/C(=N\c1nc(C)nc2c1cc(-c1ccc(=O)n(C)c1)c1c2cnn1C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C27H24F2N6O2/c1-15(17-6-5-7-19(10-17)27(28,29)14-36)31-26-21-11-20(18-8-9-23(37)34(3)13-18)25-22(12-30-35(25)4)24(21)32-16(2)33-26/h5-13,36H,14H2,1-4H3/b31-15+
InChIKeyPBWGTTCXYSQERQ-IBBHUPRXSA-N
MW502.53 g/mol
LogP4.42
Rot. Bonds5

About 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 164917069) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID164917069
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESC/C(=N\c1nc(C)nc2c1cc(-c1ccc(=O)n(C)c1)c1c2cnn1C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C27H24F2N6O2/c1-15(17-6-5-7-19(10-17)27(28,29)14-36)31-26-21-11-20(18-8-9-23(37)34(3)13-18)25-22(12-30-35(25)4)24(21)32-16(2)33-26/h5-13,36H,14H2,1-4H3/b31-15+
InChIKeyPBWGTTCXYSQERQ-IBBHUPRXSA-N
XLogP4.42
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (CID 164917069) is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is C/C(=N\c1nc(C)nc2c1cc(-c1ccc(=O)n(C)c1)c1c2cnn1C)c1cccc(C(F)(F)CO)c1.
What is the InChIKey of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is PBWGTTCXYSQERQ-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-15(17-6-5-7-19(10-17)27(28,29)14-36)31-26-21-11-20(18-8-9-23(37)34(3)13-18)25-22(12-30-35(25)4)24(21)32-16(2)33-26/h5-13,36H,14H2,1-4H3/b31-15+.
What are the key properties of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 502.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 164917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).