4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol

C30H32N10O2 — CID 155102735

IUPAC4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(N2CCN(c3ccc(O)cc3)CC2)cnn1
InChIInChI=1S/C30H32N10O2/c1-21-28-29(34-30(33-21)39-16-14-37(15-17-39)23-4-8-26(42)9-5-23)40(20-31-28)27-18-24(19-32-35-27)38-12-10-36(11-13-38)22-2-6-25(41)7-3-22/h2-9,18-20,41-42H,10-17H2,1H3
InChIKeyMNRFQTFNYIMOCQ-UHFFFAOYSA-N
MW564.65 g/mol
LogP2.98
Rot. Bonds5

About 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol

4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol (PubChem CID 155102735) has the molecular formula C30H32N10O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol
PubChem CID155102735
Molecular FormulaC30H32N10O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol
SMILESCc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(N2CCN(c3ccc(O)cc3)CC2)cnn1
InChIInChI=1S/C30H32N10O2/c1-21-28-29(34-30(33-21)39-16-14-37(15-17-39)23-4-8-26(42)9-5-23)40(20-31-28)27-18-24(19-32-35-27)38-12-10-36(11-13-38)22-2-6-25(41)7-3-22/h2-9,18-20,41-42H,10-17H2,1H3
InChIKeyMNRFQTFNYIMOCQ-UHFFFAOYSA-N
XLogP2.98
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol (CID 155102735) is 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol is Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cc(N2CCN(c3ccc(O)cc3)CC2)cnn1.
What is the InChIKey of 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol?
The InChIKey is MNRFQTFNYIMOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O2/c1-21-28-29(34-30(33-21)39-16-14-37(15-17-39)23-4-8-26(42)9-5-23)40(20-31-28)27-18-24(19-32-35-27)38-12-10-36(11-13-38)22-2-6-25(41)7-3-22/h2-9,18-20,41-42H,10-17H2,1H3.
What are the key properties of 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol?
4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol has a molecular weight of 564.65 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]pyridazin-4-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).