2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol

C23H26N6O — CID 154983334

IUPAC2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(N(C)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26N6O/c1-14-24-12-16(13-25-14)15-3-6-20(22(30)9-15)21-7-8-23(28-27-21)29(2)19-10-17-4-5-18(11-19)26-17/h3,6-9,12-13,17-19,26,30H,4-5,10-11H2,1-2H3/t17-,18+,19?
InChIKeyKHPWQQCFOCVVGT-DFNIBXOVSA-N
MW402.50 g/mol
LogP3.33
Rot. Bonds4

About 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol (PubChem CID 154983334) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
PubChem CID154983334
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol
SMILESCc1ncc(-c2ccc(-c3ccc(N(C)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26N6O/c1-14-24-12-16(13-25-14)15-3-6-20(22(30)9-15)21-7-8-23(28-27-21)29(2)19-10-17-4-5-18(11-19)26-17/h3,6-9,12-13,17-19,26,30H,4-5,10-11H2,1-2H3/t17-,18+,19?
InChIKeyKHPWQQCFOCVVGT-DFNIBXOVSA-N
XLogP3.33
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154983358
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 154983385
2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(2-methylimidazol-1-yl)phenol
CID 154598973
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 137464840
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
6-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]quinolin-7-ol
CID 154598962
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 154983316
3-[6-[[(5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]naphthalene-2,7-diol
CID 155407718
2-[6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598788
(1R,5S)-N-methyl-N-[6-[5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
CID 170373585
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 137197289
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol (CID 154983334) is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol is Cc1ncc(-c2ccc(-c3ccc(N(C)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol?
The InChIKey is KHPWQQCFOCVVGT-DFNIBXOVSA-N. The full InChI is InChI=1S/C23H26N6O/c1-14-24-12-16(13-25-14)15-3-6-20(22(30)9-15)21-7-8-23(28-27-21)29(2)19-10-17-4-5-18(11-19)26-17/h3,6-9,12-13,17-19,26,30H,4-5,10-11H2,1-2H3/t17-,18+,19?.
What are the key properties of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol?
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol has a molecular weight of 402.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methylpyrimidin-5-yl)phenol is sourced from PubChem (CID 154983334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).