1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol

C23H32N8O3 — CID 123868629

IUPAC1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol
SMILESCC(C)n1nc(N2CC(O)C(O)C2)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc21
InChIInChI=1S/C23H32N8O3/c1-14(2)31-16-10-20(25-11-15(16)21(28-31)30-12-17(32)18(33)13-30)26-19-4-7-24-22(27-19)29-8-5-23(3,34)6-9-29/h4,7,10-11,14,17-18,32-34H,5-6,8-9,12-13H2,1-3H3,(H,24,25,26,27)
InChIKeyYYLCAAGKUTXUDA-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.44
Rot. Bonds5

About 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol

1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol (PubChem CID 123868629) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol
PubChem CID123868629
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol
SMILESCC(C)n1nc(N2CC(O)C(O)C2)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc21
InChIInChI=1S/C23H32N8O3/c1-14(2)31-16-10-20(25-11-15(16)21(28-31)30-12-17(32)18(33)13-30)26-19-4-7-24-22(27-19)29-8-5-23(3,34)6-9-29/h4,7,10-11,14,17-18,32-34H,5-6,8-9,12-13H2,1-3H3,(H,24,25,26,27)
InChIKeyYYLCAAGKUTXUDA-UHFFFAOYSA-N
XLogP1.44
TPSA135.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 123845664
1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3-carboxylic acid
CID 155142868
1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 167276876
(3S,4R)-3-fluoro-1-[4-[[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 122509956
1-[4-[[1-[(2S)-butan-2-yl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
CID 122509943
1-[6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]-3-methylimidazolidin-2-one
CID 122509893
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-3-morpholin-4-yl-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
CID 134443076
(3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 122509911
2-[1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-4-yl]acetonitrile
CID 122509906
2-[[6-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]amino]propanenitrile
CID 123510028
1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
CID 166547192
1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one
CID 122509909

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol (CID 123868629) is 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol is CC(C)n1nc(N2CC(O)C(O)C2)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc21.
What is the InChIKey of 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol?
The InChIKey is YYLCAAGKUTXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-14(2)31-16-10-20(25-11-15(16)21(28-31)30-12-17(32)18(33)13-30)26-19-4-7-24-22(27-19)29-8-5-23(3,34)6-9-29/h4,7,10-11,14,17-18,32-34H,5-6,8-9,12-13H2,1-3H3,(H,24,25,26,27).
What are the key properties of 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol?
1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol has a molecular weight of 468.56 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 123868629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).