4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol

C20H19ClN8O — CID 155102717

IUPAC4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(Cl)cnn1
InChIInChI=1S/C20H19ClN8O/c1-13-18-19(29(12-22-18)17-10-14(21)11-23-26-17)25-20(24-13)28-8-6-27(7-9-28)15-2-4-16(30)5-3-15/h2-5,10-12,30H,6-9H2,1H3
InChIKeyGNBQBSWBVBXTOA-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.60
Rot. Bonds3

About 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol

4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102717) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155102717
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(Cl)cnn1
InChIInChI=1S/C20H19ClN8O/c1-13-18-19(29(12-22-18)17-10-14(21)11-23-26-17)25-20(24-13)28-8-6-27(7-9-28)15-2-4-16(30)5-3-15/h2-5,10-12,30H,6-9H2,1H3
InChIKeyGNBQBSWBVBXTOA-UHFFFAOYSA-N
XLogP2.60
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol (CID 155102717) is 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol is Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(Cl)cnn1.
What is the InChIKey of 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is GNBQBSWBVBXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-13-18-19(29(12-22-18)17-10-14(21)11-23-26-17)25-20(24-13)28-8-6-27(7-9-28)15-2-4-16(30)5-3-15/h2-5,10-12,30H,6-9H2,1H3.
What are the key properties of 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 422.88 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(5-chloropyridazin-3-yl)-6-methylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).