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

C21H22N6O — CID 137029534

IUPAC2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccccn1
InChIInChI=1S/C21H22N6O/c22-21-18(11-17(24-25-21)16-5-1-2-6-19(16)28)26-12-14-8-9-15(13-26)27(14)20-7-3-4-10-23-20/h1-7,10-11,14-15,28H,8-9,12-13H2,(H2,22,25)
InChIKeyZJBIXQRGOHVABT-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.68
Rot. Bonds3

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

2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (PubChem CID 137029534) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
PubChem CID137029534
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccccn1
InChIInChI=1S/C21H22N6O/c22-21-18(11-17(24-25-21)16-5-1-2-6-19(16)28)26-12-14-8-9-15(13-26)27(14)20-7-3-4-10-23-20/h1-7,10-11,14-15,28H,8-9,12-13H2,(H2,22,25)
InChIKeyZJBIXQRGOHVABT-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

3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
2-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708238
3-(7-Amino-2-methyl-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 46891226
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
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 136235684
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (CID 137029534) is 2-[6-amino-5-(8-pyridin-2-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-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccccn1.
What is the InChIKey of 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The InChIKey is ZJBIXQRGOHVABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-21-18(11-17(24-25-21)16-5-1-2-6-19(16)28)26-12-14-8-9-15(13-26)27(14)20-7-3-4-10-23-20/h1-7,10-11,14-15,28H,8-9,12-13H2,(H2,22,25).
What are the key properties of 2-[6-amino-5-(8-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
2-[6-amino-5-(8-pyridin-2-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-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is sourced from PubChem (CID 137029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).