2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol

C21H22N6O — CID 137029535

IUPAC2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccnc1
InChIInChI=1S/C21H22N6O/c22-21-19(10-18(24-25-21)17-5-1-2-6-20(17)28)26-12-15-7-8-16(13-26)27(15)14-4-3-9-23-11-14/h1-6,9-11,15-16,28H,7-8,12-13H2,(H2,22,25)
InChIKeyLONXFOAWXBIHFI-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.68
Rot. Bonds3

About 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol

2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (PubChem CID 137029535) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
PubChem CID137029535
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccnc1
InChIInChI=1S/C21H22N6O/c22-21-19(10-18(24-25-21)17-5-1-2-6-20(17)28)26-12-15-7-8-16(13-26)27(15)14-4-3-9-23-11-14/h1-6,9-11,15-16,28H,7-8,12-13H2,(H2,22,25)
InChIKeyLONXFOAWXBIHFI-UHFFFAOYSA-N
XLogP2.68
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136253041
5-(3-amino-1H-pyrazol-1-yl)-2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)phenol
CID 136377142
2-(6-Amino-5-(pyrrolidin-
CID 137029371
US10308614, Example 6
CID 137029398
2-(6-Amino-5-(piperidin-1-yl)pyridazin-3-yl)phenol
CID 137045907
US10308614, Example 75
CID 137029374
US10308614, Example 76
CID 137029391
2-{6-Amino-5-[8-(2-fluoropyridin-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl}phenol
CID 137029540
US10308614, Example 51
CID 137277875
US10308614, Example 2
CID 137029364
2-(6-Amino-5-(4-(pyridin-
CID 137029368
US10308614, Example 118
CID 137029369

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (CID 137029535) is 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccnc1.
What is the InChIKey of 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The InChIKey is LONXFOAWXBIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-21-19(10-18(24-25-21)17-5-1-2-6-20(17)28)26-12-15-7-8-16(13-26)27(15)14-4-3-9-23-11-14/h1-6,9-11,15-16,28H,7-8,12-13H2,(H2,22,25).
What are the key properties of 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol has a molecular weight of 374.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(8-pyridin-3-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is sourced from PubChem (CID 137029535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).