(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen

C25H31FN4O3 — CID 161039660

IUPAC(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
SMILESCC(C)(C)C[C@@H](O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CC1.[H][H]
InChIInChI=1S/C25H29FN4O3.H2/c1-25(2,3)15-21(32)24(33)30-12-10-29(11-13-30)23-18-14-16(26)8-9-19(18)27-22(28-23)17-6-4-5-7-20(17)31;/h4-9,14,21,31-32H,10-13,15H2,1-3H3;1H/t21-;/m1./s1
InChIKeyUASHLBVGVNLAGO-ZMBIFBSDSA-N
MW454.55 g/mol
LogP3.83
Rot. Bonds4

About (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen

(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen (PubChem CID 161039660) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
PubChem CID161039660
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
SMILESCC(C)(C)C[C@@H](O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CC1.[H][H]
InChIInChI=1S/C25H29FN4O3.H2/c1-25(2,3)15-21(32)24(33)30-12-10-29(11-13-30)23-18-14-16(26)8-9-19(18)27-22(28-23)17-6-4-5-7-20(17)31;/h4-9,14,21,31-32H,10-13,15H2,1-3H3;1H/t21-;/m1./s1
InChIKeyUASHLBVGVNLAGO-ZMBIFBSDSA-N
XLogP3.83
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 157442409
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]hexan-1-one;molecular hydrogen
CID 158576583
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
(2R)-4-fluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;4-fluoro-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 160776153
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68877683
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;pyridine-4-carboxamide
CID 143244744
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen?
The IUPAC name of (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen (CID 161039660) is (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen.
What is the SMILES notation for (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen?
The canonical SMILES for (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen is CC(C)(C)C[C@@H](O)C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)CC1.[H][H].
What is the InChIKey of (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen?
The InChIKey is UASHLBVGVNLAGO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H29FN4O3.H2/c1-25(2,3)15-21(32)24(33)30-12-10-29(11-13-30)23-18-14-16(26)8-9-19(18)27-22(28-23)17-6-4-5-7-20(17)31;/h4-9,14,21,31-32H,10-13,15H2,1-3H3;1H/t21-;/m1./s1.
What are the key properties of (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen?
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen has a molecular weight of 454.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen is sourced from PubChem (CID 161039660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).