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

C32H33FN6O3 — CID 155235075

IUPAC5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-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(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C32H33FN6O3/c1-20-13-23(16-37(4)31(20)40)22-7-10-27-26(14-22)30(36-29(35-27)24-15-34-38(17-24)19-32(2,3)41)39-11-12-42-18-28(39)21-5-8-25(33)9-6-21/h5-10,13-17,28,41H,11-12,18-19H2,1-4H3/t28-/m1/s1
InChIKeyRGEHEZQEUQCGHU-MUUNZHRXSA-N
MW568.65 g/mol
LogP4.66
Rot. Bonds6

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

5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (PubChem CID 155235075) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
PubChem CID155235075
Molecular FormulaC32H33FN6O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-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(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C32H33FN6O3/c1-20-13-23(16-37(4)31(20)40)22-7-10-27-26(14-22)30(36-29(35-27)24-15-34-38(17-24)19-32(2,3)41)39-11-12-42-18-28(39)21-5-8-25(33)9-6-21/h5-10,13-17,28,41H,11-12,18-19H2,1-4H3/t28-/m1/s1
InChIKeyRGEHEZQEUQCGHU-MUUNZHRXSA-N
XLogP4.66
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (CID 155235075) is 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-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-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-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(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is RGEHEZQEUQCGHU-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-20-13-23(16-37(4)31(20)40)22-7-10-27-26(14-22)30(36-29(35-27)24-15-34-38(17-24)19-32(2,3)41)39-11-12-42-18-28(39)21-5-8-25(33)9-6-21/h5-10,13-17,28,41H,11-12,18-19H2,1-4H3/t28-/m1/s1.
What are the key properties of 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-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 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 155235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).