[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

C21H33N7O5S — CID 140816355

IUPAC[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCOCCS(=O)(=O)N1C2CCCC1CC(CNc1nc(Nc3cc(CO)[nH]n3)cc(OC)n1)C2
InChIInChI=1S/C21H33N7O5S/c1-32-6-7-34(30,31)28-16-4-3-5-17(28)9-14(8-16)12-22-21-24-18(11-20(25-21)33-2)23-19-10-15(13-29)26-27-19/h10-11,14,16-17,29H,3-9,12-13H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyPHYRREFFAHRRAX-UHFFFAOYSA-N
MW495.61 g/mol
LogP1.47
Rot. Bonds11

About [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (PubChem CID 140816355) has the molecular formula C21H33N7O5S and a molecular weight of 495.61 g/mol. Its IUPAC name is [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
PubChem CID140816355
Molecular FormulaC21H33N7O5S
Molecular Weight495.61 g/mol
Exact Mass495.23
IUPAC Name[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCOCCS(=O)(=O)N1C2CCCC1CC(CNc1nc(Nc3cc(CO)[nH]n3)cc(OC)n1)C2
InChIInChI=1S/C21H33N7O5S/c1-32-6-7-34(30,31)28-16-4-3-5-17(28)9-14(8-16)12-22-21-24-18(11-20(25-21)33-2)23-19-10-15(13-29)26-27-19/h10-11,14,16-17,29H,3-9,12-13H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyPHYRREFFAHRRAX-UHFFFAOYSA-N
XLogP1.47
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol with MolForge

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Related Compounds

[3-[[6-methoxy-2-[[9-(pyridin-3-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
CID 140816337
1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde
CID 140816359
N-(cyclopentylmethyl)-4,6-dimethoxypyrimidin-2-amine
CID 113278339
3-[3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 140816364
N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine
CID 69414535
4,6-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
CID 115355062
1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 146646412
[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
CID 163556096
3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66326326
2-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115354770
4,6-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-2-amine
CID 115355065
4-methoxy-6-methyl-N-[(3-methylcyclopentyl)methyl]pyrimidin-2-amine
CID 107413883

Frequently Asked Questions

What is the IUPAC name of [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The IUPAC name of [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (CID 140816355) is [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is COCCS(=O)(=O)N1C2CCCC1CC(CNc1nc(Nc3cc(CO)[nH]n3)cc(OC)n1)C2.
What is the InChIKey of [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The InChIKey is PHYRREFFAHRRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O5S/c1-32-6-7-34(30,31)28-16-4-3-5-17(28)9-14(8-16)12-22-21-24-18(11-20(25-21)33-2)23-19-10-15(13-29)26-27-19/h10-11,14,16-17,29H,3-9,12-13H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
[3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol has a molecular weight of 495.61 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-methoxy-2-[[9-(2-methoxyethylsulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 140816355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).