2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone

C24H29FN6O — CID 161466994

IUPAC2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1C(=O)C[C@@H]1CCCC(Cc2nc(-c3[nH]nc4ncccc34)ncc2F)C1
InChIInChI=1S/C24H29FN6O/c1-15-5-4-10-31(15)21(32)13-17-7-2-6-16(11-17)12-20-19(25)14-27-24(28-20)22-18-8-3-9-26-23(18)30-29-22/h3,8-9,14-17H,2,4-7,10-13H2,1H3,(H,26,29,30)/t15-,16?,17-/m1/s1
InChIKeyKTBPBNMYSVFERF-PWZMFNOBSA-N
MW436.54 g/mol
LogP4.30
Rot. Bonds5

About 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone

2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone (PubChem CID 161466994) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
PubChem CID161466994
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1C(=O)C[C@@H]1CCCC(Cc2nc(-c3[nH]nc4ncccc34)ncc2F)C1
InChIInChI=1S/C24H29FN6O/c1-15-5-4-10-31(15)21(32)13-17-7-2-6-16(11-17)12-20-19(25)14-27-24(28-20)22-18-8-3-9-26-23(18)30-29-22/h3,8-9,14-17H,2,4-7,10-13H2,1H3,(H,26,29,30)/t15-,16?,17-/m1/s1
InChIKeyKTBPBNMYSVFERF-PWZMFNOBSA-N
XLogP4.30
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone
CID 149404423
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
CID 147875496
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
N-[[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 162038609
3-[4-[[(3R)-3-ethyl-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoropyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 157498812
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
CID 160733089
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
(2R)-N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methylpyrrolidine-1-carboxamide
CID 140628477
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylpyrido[2,3-d]pyrimidin-4-one
CID 17441672
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 20887458
1H-indazol-6-yl-(2-methylpyrrolidin-1-yl)methanone
CID 62906843

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone (CID 161466994) is 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone is C[C@@H]1CCCN1C(=O)C[C@@H]1CCCC(Cc2nc(-c3[nH]nc4ncccc34)ncc2F)C1.
What is the InChIKey of 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The InChIKey is KTBPBNMYSVFERF-PWZMFNOBSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-15-5-4-10-31(15)21(32)13-17-7-2-6-16(11-17)12-20-19(25)14-27-24(28-20)22-18-8-3-9-26-23(18)30-29-22/h3,8-9,14-17H,2,4-7,10-13H2,1H3,(H,26,29,30)/t15-,16?,17-/m1/s1.
What are the key properties of 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161466994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).