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

C25H24ClN5O — CID 44613217

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24ClN5O/c26-19-4-6-21-22(8-10-27-23(21)16-19)29-20-5-7-24(32)18(15-20)17-30-11-13-31(14-12-30)25-3-1-2-9-28-25/h1-10,15-16,32H,11-14,17H2,(H,27,29)
InChIKeyOJNJFVOXUIQDPE-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.05
Rot. Bonds5

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

4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 44613217) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID44613217
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H24ClN5O/c26-19-4-6-21-22(8-10-27-23(21)16-19)29-20-5-7-24(32)18(15-20)17-30-11-13-31(14-12-30)25-3-1-2-9-28-25/h1-10,15-16,32H,11-14,17H2,(H,27,29)
InChIKeyOJNJFVOXUIQDPE-UHFFFAOYSA-N
XLogP5.05
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (CID 44613217) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is OJNJFVOXUIQDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-19-4-6-21-22(8-10-27-23(21)16-19)29-20-5-7-24(32)18(15-20)17-30-11-13-31(14-12-30)25-3-1-2-9-28-25/h1-10,15-16,32H,11-14,17H2,(H,27,29).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 445.95 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 44613217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).