2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone

C22H26FN7O2 — CID 149404423

IUPAC2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncccc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H26FN7O2/c23-17-13-25-22(19-16-5-2-6-24-20(16)29-28-19)27-21(17)26-15-4-1-3-14(11-15)12-18(31)30-7-9-32-10-8-30/h2,5-6,13-15H,1,3-4,7-12H2,(H,24,28,29)(H,25,26,27)/t14-,15+/m1/s1
InChIKeyYPZRLAFYJDIMOL-CABCVRRESA-N
MW439.50 g/mol
LogP2.77
Rot. Bonds5

About 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone

2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone (PubChem CID 149404423) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone
PubChem CID149404423
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncccc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H26FN7O2/c23-17-13-25-22(19-16-5-2-6-24-20(16)29-28-19)27-21(17)26-15-4-1-3-14(11-15)12-18(31)30-7-9-32-10-8-30/h2,5-6,13-15H,1,3-4,7-12H2,(H,24,28,29)(H,25,26,27)/t14-,15+/m1/s1
InChIKeyYPZRLAFYJDIMOL-CABCVRRESA-N
XLogP2.77
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

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
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-[(1R,2S,5S)-4-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[3.1.0]hexanyl]benzamide
CID 137469681
2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
CID 160692480
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
2-morpholin-4-yl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
CID 155512356
N-[[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 162038609
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
1-morpholin-4-yl-2-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 175648113
3-fluoro-2-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde
CID 112611706
2-hydroxy-1-[(3R)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 125008304

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone?
The IUPAC name of 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) is 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone is O=C(C[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncccc34)ncc2F)C1)N1CCOCC1.
What is the InChIKey of 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone?
The InChIKey is YPZRLAFYJDIMOL-CABCVRRESA-N. The full InChI is InChI=1S/C22H26FN7O2/c23-17-13-25-22(19-16-5-2-6-24-20(16)29-28-19)27-21(17)26-15-4-1-3-14(11-15)12-18(31)30-7-9-32-10-8-30/h2,5-6,13-15H,1,3-4,7-12H2,(H,24,28,29)(H,25,26,27)/t14-,15+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone?
2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone has a molecular weight of 439.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 149404423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).