2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C40H39F3N8O4 — CID 162177647

IUPAC2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIInChI=1S/C22H21F3N4O3.C18H18N4O/c1-21(32,22(23,24)25)20(31)29-12-10-28(11-13-29)19-14-6-2-4-8-16(14)26-18(27-19)15-7-3-5-9-17(15)30;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h2-9,30,32H,10-13H2,1H3;1-8,19,23H,9-12H2
InChIKeyZOPHGMLQKOURTG-UHFFFAOYSA-N
MW752.80 g/mol
LogP5.38
Rot. Bonds5

About 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 162177647) has the molecular formula C40H39F3N8O4 and a molecular weight of 752.80 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID162177647
Molecular FormulaC40H39F3N8O4
Molecular Weight752.80 g/mol
Exact Mass752.30
IUPAC Name2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIInChI=1S/C22H21F3N4O3.C18H18N4O/c1-21(32,22(23,24)25)20(31)29-12-10-28(11-13-29)19-14-6-2-4-8-16(14)26-18(27-19)15-7-3-5-9-17(15)30;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h2-9,30,32H,10-13H2,1H3;1-8,19,23H,9-12H2
InChIKeyZOPHGMLQKOURTG-UHFFFAOYSA-N
XLogP5.38
TPSA151.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.80
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-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

Related Compounds

(R)-1-(4-(2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl)piperazin-1-yl)-2-hydroxy-4-methylpentan-1-one
CID 135453120
1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 135984596
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
CID 136029365
(3S,4aS,8aS)-N-tert-butyl-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 136029372
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-1-phenylpiperazin-2-one
CID 136104895
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 136104910
2,2,2-trifluoro-N-[(3S)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 136104982
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 136105010
2,2,2-trifluoro-N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 136105023
1-[(3,5-Dimethylphenyl)methyl]-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-2-one
CID 136105038
N,N-diethyl-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 136105121
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 136105187

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 162177647) is 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is CC(O)(C(=O)N1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.Oc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1.
What is the InChIKey of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZOPHGMLQKOURTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3.C18H18N4O/c1-21(32,22(23,24)25)20(31)29-12-10-28(11-13-29)19-14-6-2-4-8-16(14)26-18(27-19)15-7-3-5-9-17(15)30;23-16-8-4-2-6-14(16)17-20-15-7-3-1-5-13(15)18(21-17)22-11-9-19-10-12-22/h2-9,30,32H,10-13H2,1H3;1-8,19,23H,9-12H2.
What are the key properties of 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 752.80 g/mol, XLogP of 5.38, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylquinazolin-2-yl)phenol;3,3,3-trifluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162177647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).