2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

C36H34FN7O3 — CID 123721096

IUPAC2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
SMILESCCC(C)(Nc1nc(N)ncc1-c1ccc(F)c(O)c1)C(C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H34FN7O3/c1-5-36(3,43-32-26(20-40-35(38)42-32)22-14-15-27(37)29(45)18-22)21(2)33-41-28-13-9-12-25(23-16-17-39-30(19-23)47-4)31(28)34(46)44(33)24-10-7-6-8-11-24/h6-21,45H,5H2,1-4H3,(H3,38,40,42,43)
InChIKeySOXBKTIHZPWBFJ-UHFFFAOYSA-N
MW631.71 g/mol
LogP6.72
Rot. Bonds9

About 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (PubChem CID 123721096) has the molecular formula C36H34FN7O3 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
PubChem CID123721096
Molecular FormulaC36H34FN7O3
Molecular Weight631.71 g/mol
Exact Mass631.27
IUPAC Name2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
SMILESCCC(C)(Nc1nc(N)ncc1-c1ccc(F)c(O)c1)C(C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C36H34FN7O3/c1-5-36(3,43-32-26(20-40-35(38)42-32)22-14-15-27(37)29(45)18-22)21(2)33-41-28-13-9-12-25(23-16-17-39-30(19-23)47-4)31(28)34(46)44(33)24-10-7-6-8-11-24/h6-21,45H,5H2,1-4H3,(H3,38,40,42,43)
InChIKeySOXBKTIHZPWBFJ-UHFFFAOYSA-N
XLogP6.72
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one with MolForge

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Related Compounds

4-[2-fluoro-6-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291232
4-[2-(2-hydroxypropan-2-yl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291359
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155531372
2-[(3R)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155557272
2-[4-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 156021636
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164619964
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164621165
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(2-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164624767
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164624872
2,4-diamino-6-[(2S,5S)-2-[3-(3-fluorophenyl)-5-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168273207
2,4-diamino-6-[(2S,5S)-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168280349
8-[3-[3-[3-Fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
CID 155379232

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (CID 123721096) is 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is CCC(C)(Nc1nc(N)ncc1-c1ccc(F)c(O)c1)C(C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
The InChIKey is SOXBKTIHZPWBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O3/c1-5-36(3,43-32-26(20-40-35(38)42-32)22-14-15-27(37)29(45)18-22)21(2)33-41-28-13-9-12-25(23-16-17-39-30(19-23)47-4)31(28)34(46)44(33)24-10-7-6-8-11-24/h6-21,45H,5H2,1-4H3,(H3,38,40,42,43).
What are the key properties of 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?
2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one has a molecular weight of 631.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 123721096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).