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

C24H23ClN6O — CID 45483662

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1
InChIInChI=1S/C24H23ClN6O/c25-18-1-3-20-21(5-8-27-22(20)14-18)29-19-2-4-23(32)17(13-19)15-30-9-11-31(12-10-30)24-6-7-26-16-28-24/h1-8,13-14,16,32H,9-12,15H2,(H,27,29)
InChIKeyNBMKXKHRZJDJHI-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.45
Rot. Bonds5

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

4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol (PubChem CID 45483662) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol
PubChem CID45483662
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1
InChIInChI=1S/C24H23ClN6O/c25-18-1-3-20-21(5-8-27-22(20)14-18)29-19-2-4-23(32)17(13-19)15-30-9-11-31(12-10-30)24-6-7-26-16-28-24/h1-8,13-14,16,32H,9-12,15H2,(H,27,29)
InChIKeyNBMKXKHRZJDJHI-UHFFFAOYSA-N
XLogP4.45
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol (CID 45483662) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is NBMKXKHRZJDJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-18-1-3-20-21(5-8-27-22(20)14-18)29-19-2-4-23(32)17(13-19)15-30-9-11-31(12-10-30)24-6-7-26-16-28-24/h1-8,13-14,16,32H,9-12,15H2,(H,27,29).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol?
4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 446.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 45483662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).