4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

C24H22ClN5O — CID 135858729

IUPAC4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22ClN5O/c25-19-3-4-21-20(6-9-26-22(21)15-19)17-2-5-23(31)18(14-17)16-29-10-12-30(13-11-29)24-27-7-1-8-28-24/h1-9,14-15,31H,10-13,16H2
InChIKeyDYACCYSJGNAUBV-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.37
Rot. Bonds4

About 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 135858729) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID135858729
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22ClN5O/c25-19-3-4-21-20(6-9-26-22(21)15-19)17-2-5-23(31)18(14-17)16-29-10-12-30(13-11-29)24-27-7-1-8-28-24/h1-9,14-15,31H,10-13,16H2
InChIKeyDYACCYSJGNAUBV-UHFFFAOYSA-N
XLogP4.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(7-chloroquinolin-4-yl)-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 135988270
4-(7-chloroquinolin-4-yl)-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 135888231
4-(7-chloroquinolin-4-yl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 135888232
N-[2-[[5-(7-chloroquinolin-4-yl)-2-hydroxyphenyl]methylamino]ethyl]acetamide
CID 136967880
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
4-(7-chloroquinolin-4-yl)-2-hydroxybenzoic acid
CID 167888725
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
CID 135882148
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452
7-chloro-4-[[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]quinoline;hydrochloride
CID 46852980

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (CID 135858729) is 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is Oc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is DYACCYSJGNAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-19-3-4-21-20(6-9-26-22(21)15-19)17-2-5-23(31)18(14-17)16-29-10-12-30(13-11-29)24-27-7-1-8-28-24/h1-9,14-15,31H,10-13,16H2.
What are the key properties of 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 431.93 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 135858729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).