5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

C32H33FN6O3 — CID 175266781

IUPAC5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(C4OCCNC4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C32H33FN6O3/c1-19-13-22(16-38(4)31(19)40)21-7-10-26-25(14-21)28(29-27(34-11-12-42-29)20-5-8-24(33)9-6-20)37-30(36-26)23-15-35-39(17-23)18-32(2,3)41/h5-10,13-17,27,29,34,41H,11-12,18H2,1-4H3
InChIKeyMPRBYYHEXXCCBI-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.48
Rot. Bonds6

About 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (PubChem CID 175266781) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
PubChem CID175266781
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(C4OCCNC4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C32H33FN6O3/c1-19-13-22(16-38(4)31(19)40)21-7-10-26-25(14-21)28(29-27(34-11-12-42-29)20-5-8-24(33)9-6-20)37-30(36-26)23-15-35-39(17-23)18-32(2,3)41/h5-10,13-17,27,29,34,41H,11-12,18H2,1-4H3
InChIKeyMPRBYYHEXXCCBI-UHFFFAOYSA-N
XLogP4.48
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (CID 175266781) is 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(C4OCCNC4c4ccc(F)cc4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is MPRBYYHEXXCCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-19-13-22(16-38(4)31(19)40)21-7-10-26-25(14-21)28(29-27(34-11-12-42-29)20-5-8-24(33)9-6-20)37-30(36-26)23-15-35-39(17-23)18-32(2,3)41/h5-10,13-17,27,29,34,41H,11-12,18H2,1-4H3.
What are the key properties of 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 568.65 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 175266781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).