5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one

C27H25F2N5O3 — CID 174222470

IUPAC5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cc1-c1ccc(=O)n(C)c1)c(NC(C)c1cccc(C(F)(F)CO)c1)nc1ccnn12
InChIInChI=1S/C27H25F2N5O3/c1-16(17-5-4-6-19(11-17)27(28,29)15-35)31-26-21-12-20(18-7-8-25(36)33(2)14-18)23(37-3)13-22(21)34-24(32-26)9-10-30-34/h4-14,16,35H,15H2,1-3H3,(H,31,32)
InChIKeyGOHZOAGGCVPXQL-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.51
Rot. Bonds7

About 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one

5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one (PubChem CID 174222470) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one
PubChem CID174222470
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cc1-c1ccc(=O)n(C)c1)c(NC(C)c1cccc(C(F)(F)CO)c1)nc1ccnn12
InChIInChI=1S/C27H25F2N5O3/c1-16(17-5-4-6-19(11-17)27(28,29)15-35)31-26-21-12-20(18-7-8-25(36)33(2)14-18)23(37-3)13-22(21)34-24(32-26)9-10-30-34/h4-14,16,35H,15H2,1-3H3,(H,31,32)
InChIKeyGOHZOAGGCVPXQL-UHFFFAOYSA-N
XLogP4.51
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 164917184
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222489
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222492
11-(3,3-difluorocyclobutyl)-8-[1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethylamino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
CID 174222709
8-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinazolin-5-amine
CID 174222641
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbenzamide
CID 135177134
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 155539472
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
CID 169194911
1-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919119
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one (CID 174222470) is 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one is COc1cc2c(cc1-c1ccc(=O)n(C)c1)c(NC(C)c1cccc(C(F)(F)CO)c1)nc1ccnn12.
What is the InChIKey of 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one?
The InChIKey is GOHZOAGGCVPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-16(17-5-4-6-19(11-17)27(28,29)15-35)31-26-21-12-20(18-7-8-25(36)33(2)14-18)23(37-3)13-22(21)34-24(32-26)9-10-30-34/h4-14,16,35H,15H2,1-3H3,(H,31,32).
What are the key properties of 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one?
5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one has a molecular weight of 505.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 174222470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).