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

C22H25F2N7O2 — CID 147875496

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Cc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H25F2N7O2/c23-14-10-16-19(29-30-20(16)25-11-14)21-26-12-17(24)18(28-21)9-13-2-1-3-15(8-13)27-22(32)31-4-6-33-7-5-31/h10-13,15H,1-9H2,(H,27,32)(H,25,29,30)/t13-,15+/m0/s1
InChIKeyHZLGRJKZDIVKFD-DZGCQCFKSA-N
MW457.49 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 147875496) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID147875496
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Cc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H25F2N7O2/c23-14-10-16-19(29-30-20(16)25-11-14)21-26-12-17(24)18(28-21)9-13-2-1-3-15(8-13)27-22(32)31-4-6-33-7-5-31/h10-13,15H,1-9H2,(H,27,32)(H,25,29,30)/t13-,15+/m0/s1
InChIKeyHZLGRJKZDIVKFD-DZGCQCFKSA-N
XLogP2.84
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
N-[3-(morpholine-4-carbonylamino)cyclohexyl]morpholine-4-carboxamide
CID 171722453
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
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]morpholine-4-carboxamide
CID 91626436
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
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
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190257
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161439586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCC[C@H](Cc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is HZLGRJKZDIVKFD-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c23-14-10-16-19(29-30-20(16)25-11-14)21-26-12-17(24)18(28-21)9-13-2-1-3-15(8-13)27-22(32)31-4-6-33-7-5-31/h10-13,15H,1-9H2,(H,27,32)(H,25,29,30)/t13-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147875496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).