2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane

C45H47ClN6O2 — CID 159136945

IUPAC2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane
SMILESC.Cc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(Cc4ccccc4)C[C@@H]3C(C)C)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C29H32N4O.C15H11ClN2O.CH4/c1-20(2)26-19-32(18-22-9-5-4-6-10-22)15-16-33(26)29-23-14-13-21(3)17-25(23)30-28(31-29)24-11-7-8-12-27(24)34;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19;/h4-14,17,20,26,34H,15-16,18-19H2,1-3H3;2-8,19H,1H3;1H4/t26-;;/m1../s1
InChIKeyKHPNSPCTEZGMQO-FBHGDYMESA-N
MW739.36 g/mol
LogP10.26
Rot. Bonds6

About 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane

2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane (PubChem CID 159136945) has the molecular formula C45H47ClN6O2 and a molecular weight of 739.36 g/mol. Its IUPAC name is 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane.

Molecular Properties

Compound Name2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane
PubChem CID159136945
Molecular FormulaC45H47ClN6O2
Molecular Weight739.36 g/mol
Exact Mass738.34
IUPAC Name2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane
SMILESC.Cc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(Cc4ccccc4)C[C@@H]3C(C)C)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C29H32N4O.C15H11ClN2O.CH4/c1-20(2)26-19-32(18-22-9-5-4-6-10-22)15-16-33(26)29-23-14-13-21(3)17-25(23)30-28(31-29)24-11-7-8-12-27(24)34;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19;/h4-14,17,20,26,34H,15-16,18-19H2,1-3H3;2-8,19H,1H3;1H4/t26-;;/m1../s1
InChIKeyKHPNSPCTEZGMQO-FBHGDYMESA-N
XLogP10.26
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.36
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane 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

2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
CID 159471122
2-[4-(4-azatricyclo[3.3.0.02,8]octan-4-yl)-7-methylquinazolin-2-yl]phenol
CID 163954192
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-2-yl]-2-methylpropanamide
CID 136644940
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide
CID 162196995
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
2-(hydroxymethyl)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158119854
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane?
The IUPAC name of 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane (CID 159136945) is 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane.
What is the SMILES notation for 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane?
The canonical SMILES for 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane is C.Cc1ccc2c(Cl)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCN(Cc4ccccc4)C[C@@H]3C(C)C)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane?
The InChIKey is KHPNSPCTEZGMQO-FBHGDYMESA-N. The full InChI is InChI=1S/C29H32N4O.C15H11ClN2O.CH4/c1-20(2)26-19-32(18-22-9-5-4-6-10-22)15-16-33(26)29-23-14-13-21(3)17-25(23)30-28(31-29)24-11-7-8-12-27(24)34;1-9-6-7-10-12(8-9)17-15(18-14(10)16)11-4-2-3-5-13(11)19;/h4-14,17,20,26,34H,15-16,18-19H2,1-3H3;2-8,19H,1H3;1H4/t26-;;/m1../s1.
What are the key properties of 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane?
2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane has a molecular weight of 739.36 g/mol, XLogP of 10.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-benzyl-2-propan-2-ylpiperazin-1-yl]-7-methylquinazolin-2-yl]phenol;2-(4-chloro-7-methylquinazolin-2-yl)phenol;methane is sourced from PubChem (CID 159136945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).