5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one

C31H32N6O3 — CID 129166184

IUPAC5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOCC4c4ccccc4)c3c2)ccc1=O
InChIInChI=1S/C31H32N6O3/c1-31(2,39)20-36-18-24(16-32-36)29-33-26-11-9-22(23-10-12-28(38)35(3)17-23)15-25(26)30(34-29)37-13-14-40-19-27(37)21-7-5-4-6-8-21/h4-12,15-18,27,39H,13-14,19-20H2,1-3H3
InChIKeyUCHKJPOMHHACJA-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.21
Rot. Bonds6

About 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one

5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 129166184) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID129166184
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOCC4c4ccccc4)c3c2)ccc1=O
InChIInChI=1S/C31H32N6O3/c1-31(2,39)20-36-18-24(16-32-36)29-33-26-11-9-22(23-10-12-28(38)35(3)17-23)15-25(26)30(34-29)37-13-14-40-19-27(37)21-7-5-4-6-8-21/h4-12,15-18,27,39H,13-14,19-20H2,1-3H3
InChIKeyUCHKJPOMHHACJA-UHFFFAOYSA-N
XLogP4.21
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one (CID 129166184) is 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOCC4c4ccccc4)c3c2)ccc1=O.
What is the InChIKey of 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is UCHKJPOMHHACJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-31(2,39)20-36-18-24(16-32-36)29-33-26-11-9-22(23-10-12-28(38)35(3)17-23)15-25(26)30(34-29)37-13-14-40-19-27(37)21-7-5-4-6-8-21/h4-12,15-18,27,39H,13-14,19-20H2,1-3H3.
What are the key properties of 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one?
5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 536.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4-(3-phenylmorpholin-4-yl)quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 129166184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).