2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol

C33H36N8O3 — CID 137291766

IUPAC2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol
SMILESCN(C)CCOc1cc(-c2ccc(CN(C)Cc3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)cc2O)nnc1N
InChIInChI=1S/C33H36N8O3/c1-40(2)14-15-44-31-18-28(37-39-33(31)35)25-13-10-22(16-30(25)43)20-41(3)19-21-8-11-23(12-9-21)26-17-27(36-38-32(26)34)24-6-4-5-7-29(24)42/h4-13,16-18,42-43H,14-15,19-20H2,1-3H3,(H2,34,38)(H2,35,39)
InChIKeyCQFNDSOIQSHZQG-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.42
Rot. Bonds11

About 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol

2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol (PubChem CID 137291766) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol
PubChem CID137291766
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Name2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol
SMILESCN(C)CCOc1cc(-c2ccc(CN(C)Cc3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)cc2O)nnc1N
InChIInChI=1S/C33H36N8O3/c1-40(2)14-15-44-31-18-28(37-39-33(31)35)25-13-10-22(16-30(25)43)20-41(3)19-21-8-11-23(12-9-21)26-17-27(36-38-32(26)34)24-6-4-5-7-29(24)42/h4-13,16-18,42-43H,14-15,19-20H2,1-3H3,(H2,34,38)(H2,35,39)
InChIKeyCQFNDSOIQSHZQG-UHFFFAOYSA-N
XLogP4.42
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol?
The IUPAC name of 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol (CID 137291766) is 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol is CN(C)CCOc1cc(-c2ccc(CN(C)Cc3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)cc2O)nnc1N.
What is the InChIKey of 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol?
The InChIKey is CQFNDSOIQSHZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-40(2)14-15-44-31-18-28(37-39-33(31)35)25-13-10-22(16-30(25)43)20-41(3)19-21-8-11-23(12-9-21)26-17-27(36-38-32(26)34)24-6-4-5-7-29(24)42/h4-13,16-18,42-43H,14-15,19-20H2,1-3H3,(H2,34,38)(H2,35,39).
What are the key properties of 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol?
2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol has a molecular weight of 592.70 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[2-(dimethylamino)ethoxy]pyridazin-3-yl]-5-[[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 137291766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).