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

C20H21N7O — CID 137029407

IUPAC2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cncnc1
InChIInChI=1S/C20H21N7O/c21-20-18(7-17(24-25-20)16-3-1-2-4-19(16)28)26-10-13-5-6-14(11-26)27(13)15-8-22-12-23-9-15/h1-4,7-9,12-14,28H,5-6,10-11H2,(H2,21,25)
InChIKeyGXPCAKOAKFRARN-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.08
Rot. Bonds3

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

2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (PubChem CID 137029407) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
PubChem CID137029407
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cncnc1
InChIInChI=1S/C20H21N7O/c21-20-18(7-17(24-25-20)16-3-1-2-4-19(16)28)26-10-13-5-6-14(11-26)27(13)15-8-22-12-23-9-15/h1-4,7-9,12-14,28H,5-6,10-11H2,(H2,21,25)
InChIKeyGXPCAKOAKFRARN-UHFFFAOYSA-N
XLogP2.08
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
2-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708238
3-(7-Amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 11188787
3-(7-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 44225587
3-(7-Amino-2-methyl-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 46891226
2-[(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)methyl]phenol
CID 118708213
2-{[6-(3-Methyl-5-phenyl-pyrazol-1-yl)-pyrimidin-4-yl]-hydrazonomethyl}-phenol
CID 135498029
2-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
CID 139536604
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
2-{6-Amino-5-[8-(2-fluoropyridin-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl}phenol
CID 137029540

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol (CID 137029407) is 2-[6-amino-5-(8-pyrimidin-5-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-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cncnc1.
What is the InChIKey of 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
The InChIKey is GXPCAKOAKFRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-20-18(7-17(24-25-20)16-3-1-2-4-19(16)28)26-10-13-5-6-14(11-26)27(13)15-8-22-12-23-9-15/h1-4,7-9,12-14,28H,5-6,10-11H2,(H2,21,25).
What are the key properties of 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol?
2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol has a molecular weight of 375.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(8-pyrimidin-5-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-yl]phenol is sourced from PubChem (CID 137029407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).