2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol

C33H33N7O4 — CID 137291759

IUPAC2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol
SMILESCC(Oc1cc(-c2cccc(C3CCC(Oc4cc(-c5ccccc5O)nnc4N)CC3)c2O)nnc1N)c1cccnc1
InChIInChI=1S/C33H33N7O4/c1-19(21-6-5-15-36-18-21)43-29-17-27(38-39-32(29)34)25-9-4-8-23(31(25)42)20-11-13-22(14-12-20)44-30-16-26(37-40-33(30)35)24-7-2-3-10-28(24)41/h2-10,15-20,22,41-42H,11-14H2,1H3,(H2,34,39)(H2,35,40)
InChIKeyJOZFHGRPBZGUIW-UHFFFAOYSA-N
MW591.67 g/mol
LogP5.82
Rot. Bonds8

About 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol

2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol (PubChem CID 137291759) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol
PubChem CID137291759
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol
SMILESCC(Oc1cc(-c2cccc(C3CCC(Oc4cc(-c5ccccc5O)nnc4N)CC3)c2O)nnc1N)c1cccnc1
InChIInChI=1S/C33H33N7O4/c1-19(21-6-5-15-36-18-21)43-29-17-27(38-39-32(29)34)25-9-4-8-23(31(25)42)20-11-13-22(14-12-20)44-30-16-26(37-40-33(30)35)24-7-2-3-10-28(24)41/h2-10,15-20,22,41-42H,11-14H2,1H3,(H2,34,39)(H2,35,40)
InChIKeyJOZFHGRPBZGUIW-UHFFFAOYSA-N
XLogP5.82
TPSA175.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol?
The IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol (CID 137291759) is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol?
The canonical SMILES for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol is CC(Oc1cc(-c2cccc(C3CCC(Oc4cc(-c5ccccc5O)nnc4N)CC3)c2O)nnc1N)c1cccnc1.
What is the InChIKey of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol?
The InChIKey is JOZFHGRPBZGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-19(21-6-5-15-36-18-21)43-29-17-27(38-39-32(29)34)25-9-4-8-23(31(25)42)20-11-13-22(14-12-20)44-30-16-26(37-40-33(30)35)24-7-2-3-10-28(24)41/h2-10,15-20,22,41-42H,11-14H2,1H3,(H2,34,39)(H2,35,40).
What are the key properties of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol?
2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol has a molecular weight of 591.67 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxycyclohexyl]-6-[6-amino-5-(1-pyridin-3-ylethoxy)pyridazin-3-yl]phenol is sourced from PubChem (CID 137291759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).