(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

C26H31FN4O3 — CID 135438360

IUPAC(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C26H31FN4O3/c1-16-8-9-17-19(14-16)28-23(22-18(27)6-5-7-20(22)32)29-24(17)30-10-12-31(13-11-30)25(34)21(33)15-26(2,3)4/h5-9,14,21,32-33H,10-13,15H2,1-4H3/t21-/m1/s1
InChIKeyQAOVBBICVYRJGT-OAQYLSRUSA-N
MW466.56 g/mol
LogP3.90
Rot. Bonds4

About (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (PubChem CID 135438360) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
PubChem CID135438360
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C26H31FN4O3/c1-16-8-9-17-19(14-16)28-23(22-18(27)6-5-7-20(22)32)29-24(17)30-10-12-31(13-11-30)25(34)21(33)15-26(2,3)4/h5-9,14,21,32-33H,10-13,15H2,1-4H3/t21-/m1/s1
InChIKeyQAOVBBICVYRJGT-OAQYLSRUSA-N
XLogP3.90
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The IUPAC name of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (CID 135438360) is (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is Cc1ccc2c(N3CCN(C(=O)[C@H](O)CC(C)(C)C)CC3)nc(-c3c(O)cccc3F)nc2c1.
What is the InChIKey of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The InChIKey is QAOVBBICVYRJGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-16-8-9-17-19(14-16)28-23(22-18(27)6-5-7-20(22)32)29-24(17)30-10-12-31(13-11-30)25(34)21(33)15-26(2,3)4/h5-9,14,21,32-33H,10-13,15H2,1-4H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
(2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one has a molecular weight of 466.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is sourced from PubChem (CID 135438360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).