1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

C32H35FN6O4 — CID 155460222

IUPAC1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3cc(-c4c(O)cccc4F)cc(OC)c23)CC1
InChIInChI=1S/C32H35FN6O4/c1-7-25(41)37-11-13-38(14-12-37)31-27-22(15-20(16-24(27)43-6)26-21(33)9-8-10-23(26)40)39(32(42)36-31)30-28(18(2)3)34-17-35-29(30)19(4)5/h7-10,15-19,40H,1,11-14H2,2-6H3
InChIKeyQEPFQAIFMOZYEH-UHFFFAOYSA-N
MW586.67 g/mol
LogP4.78
Rot. Bonds7

About 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (PubChem CID 155460222) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.

Molecular Properties

Compound Name1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
PubChem CID155460222
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3cc(-c4c(O)cccc4F)cc(OC)c23)CC1
InChIInChI=1S/C32H35FN6O4/c1-7-25(41)37-11-13-38(14-12-37)31-27-22(15-20(16-24(27)43-6)26-21(33)9-8-10-23(26)40)39(32(42)36-31)30-28(18(2)3)34-17-35-29(30)19(4)5/h7-10,15-19,40H,1,11-14H2,2-6H3
InChIKeyQEPFQAIFMOZYEH-UHFFFAOYSA-N
XLogP4.78
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (CID 155460222) is 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3cc(-c4c(O)cccc4F)cc(OC)c23)CC1.
What is the InChIKey of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is QEPFQAIFMOZYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-7-25(41)37-11-13-38(14-12-37)31-27-22(15-20(16-24(27)43-6)26-21(33)9-8-10-23(26)40)39(32(42)36-31)30-28(18(2)3)34-17-35-29(30)19(4)5/h7-10,15-19,40H,1,11-14H2,2-6H3.
What are the key properties of 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 586.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-5-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 155460222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).