[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol

C19H30FN7O — CID 174025649

IUPAC[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
SMILESCC[C@@H]1CC(N(C)c2nc(CO)c(F)c(Nc3cc(C)[nH]n3)n2)C[C@H](CC)N1
InChIInChI=1S/C19H30FN7O/c1-5-12-8-14(9-13(6-2)21-12)27(4)19-22-15(10-28)17(20)18(24-19)23-16-7-11(3)25-26-16/h7,12-14,21,28H,5-6,8-10H2,1-4H3,(H2,22,23,24,25,26)/t12-,13+,14?
InChIKeyJSGKPCFCVBYRSY-PBWFPOADSA-N
MW391.50 g/mol
LogP2.63
Rot. Bonds7

About [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol

[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol (PubChem CID 174025649) has the molecular formula C19H30FN7O and a molecular weight of 391.50 g/mol. Its IUPAC name is [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
PubChem CID174025649
Molecular FormulaC19H30FN7O
Molecular Weight391.50 g/mol
Exact Mass391.25
IUPAC Name[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
SMILESCC[C@@H]1CC(N(C)c2nc(CO)c(F)c(Nc3cc(C)[nH]n3)n2)C[C@H](CC)N1
InChIInChI=1S/C19H30FN7O/c1-5-12-8-14(9-13(6-2)21-12)27(4)19-22-15(10-28)17(20)18(24-19)23-16-7-11(3)25-26-16/h7,12-14,21,28H,5-6,8-10H2,1-4H3,(H2,22,23,24,25,26)/t12-,13+,14?
InChIKeyJSGKPCFCVBYRSY-PBWFPOADSA-N
XLogP2.63
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol with MolForge

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Related Compounds

[2-[[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 138605599
[2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 142574627
(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 138584348
[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
2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229932
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229972
ethanesulfinate;ethyl 2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 155715346
2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 166871370
2-[(1S,5R)-3-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245967
N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
CID 146646429
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
CID 160783668
3-fluoro-4-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 175886124

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol?
The IUPAC name of [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol (CID 174025649) is [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol.
What is the SMILES notation for [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol?
The canonical SMILES for [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol is CC[C@@H]1CC(N(C)c2nc(CO)c(F)c(Nc3cc(C)[nH]n3)n2)C[C@H](CC)N1.
What is the InChIKey of [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol?
The InChIKey is JSGKPCFCVBYRSY-PBWFPOADSA-N. The full InChI is InChI=1S/C19H30FN7O/c1-5-12-8-14(9-13(6-2)21-12)27(4)19-22-15(10-28)17(20)18(24-19)23-16-7-11(3)25-26-16/h7,12-14,21,28H,5-6,8-10H2,1-4H3,(H2,22,23,24,25,26)/t12-,13+,14?.
What are the key properties of [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol?
[2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol has a molecular weight of 391.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,6S)-2,6-diethylpiperidin-4-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol is sourced from PubChem (CID 174025649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).