(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

C26H31FN4O2 — CID 157442409

IUPAC(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCc1ccccc1-c1nc(N2CCN(C(=O)[C@H](O)CC(C)(C)C)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H31FN4O2/c1-17-7-5-6-8-19(17)23-28-21-10-9-18(27)15-20(21)24(29-23)30-11-13-31(14-12-30)25(33)22(32)16-26(2,3)4/h5-10,15,22,32H,11-14,16H2,1-4H3/t22-/m1/s1
InChIKeyRKWCWELKTOAPCC-JOCHJYFZSA-N
MW450.56 g/mol
LogP4.19
Rot. Bonds4

About (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (PubChem CID 157442409) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
PubChem CID157442409
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
SMILESCc1ccccc1-c1nc(N2CCN(C(=O)[C@H](O)CC(C)(C)C)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H31FN4O2/c1-17-7-5-6-8-19(17)23-28-21-10-9-18(27)15-20(21)24(29-23)30-11-13-31(14-12-30)25(33)22(32)16-26(2,3)4/h5-10,15,22,32H,11-14,16H2,1-4H3/t22-/m1/s1
InChIKeyRKWCWELKTOAPCC-JOCHJYFZSA-N
XLogP4.19
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
2-hydroxy-1-[4-[2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one
CID 157193682
1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68877683
(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
(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
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;pyridine-4-carboxamide
CID 143244744
(2R)-2-hydroxy-4-methyl-1-[4-(7-methyl-2-phenylquinazolin-4-yl)piperazin-1-yl]pentan-1-one
CID 70835274
(2R)-1-[4-[2-(2,6-dimethylphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 158578683

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The IUPAC name of (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (CID 157442409) is (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.
What is the SMILES notation for (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The canonical SMILES for (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is Cc1ccccc1-c1nc(N2CCN(C(=O)[C@H](O)CC(C)(C)C)CC2)c2cc(F)ccc2n1.
What is the InChIKey of (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
The InChIKey is RKWCWELKTOAPCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-17-7-5-6-8-19(17)23-28-21-10-9-18(27)15-20(21)24(29-23)30-11-13-31(14-12-30)25(33)22(32)16-26(2,3)4/h5-10,15,22,32H,11-14,16H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?
(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one has a molecular weight of 450.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is sourced from PubChem (CID 157442409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).