4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one

C27H33N5O2 — CID 154987984

IUPAC4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccn(C)c(=O)n3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C27H33N5O2/c1-26-11-5-12-27(2,17-26)16-19(15-26)32(4)24-9-8-22(29-30-24)20-7-6-18(14-23(20)33)21-10-13-31(3)25(34)28-21/h6-10,13-14,19,33H,5,11-12,15-17H2,1-4H3/t19?,26-,27+
InChIKeyWUPGKBWYGCCCEU-QYCURKDESA-N
MW459.59 g/mol
LogP4.80
Rot. Bonds4

About 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one

4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one (PubChem CID 154987984) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
PubChem CID154987984
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccn(C)c(=O)n3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C27H33N5O2/c1-26-11-5-12-27(2,17-26)16-19(15-26)32(4)24-9-8-22(29-30-24)20-7-6-18(14-23(20)33)21-10-13-31(3)25(34)28-21/h6-10,13-14,19,33H,5,11-12,15-17H2,1-4H3/t19?,26-,27+
InChIKeyWUPGKBWYGCCCEU-QYCURKDESA-N
XLogP4.80
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one with MolForge

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Related Compounds

4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 155407396
6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 155409166
5-[3-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-1H-pyridin-2-one
CID 136633798
5-(1-methylimidazol-2-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 153483461
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
4-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-1,6-dimethylpyridin-2-one
CID 154988068
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 154987905
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
4-[4-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 167503745
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
4-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 166586721
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 154599008

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one (CID 154987984) is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one is CN(c1ccc(-c2ccc(-c3ccn(C)c(=O)n3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2.
What is the InChIKey of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The InChIKey is WUPGKBWYGCCCEU-QYCURKDESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26-11-5-12-27(2,17-26)16-19(15-26)32(4)24-9-8-22(29-30-24)20-7-6-18(14-23(20)33)21-10-13-31(3)25(34)28-21/h6-10,13-14,19,33H,5,11-12,15-17H2,1-4H3/t19?,26-,27+.
What are the key properties of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one has a molecular weight of 459.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 154987984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).