4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one

C21H21FN8O3 — CID 56932469

IUPAC4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1cccc(Cn2ncc3cnc(Nc4cnn(CCO)c4)nc32)c1F
InChIInChI=1S/C21H21FN8O3/c22-19-14(2-1-3-17(19)29-5-7-33-13-18(29)32)11-30-20-15(9-25-30)8-23-21(27-20)26-16-10-24-28(12-16)4-6-31/h1-3,8-10,12,31H,4-7,11,13H2,(H,23,26,27)
InChIKeyAKPINERRIDHKNA-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.31
Rot. Bonds7

About 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one

4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one (PubChem CID 56932469) has the molecular formula C21H21FN8O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
PubChem CID56932469
Molecular FormulaC21H21FN8O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
SMILESO=C1COCCN1c1cccc(Cn2ncc3cnc(Nc4cnn(CCO)c4)nc32)c1F
InChIInChI=1S/C21H21FN8O3/c22-19-14(2-1-3-17(19)29-5-7-33-13-18(29)32)11-30-20-15(9-25-30)8-23-21(27-20)26-16-10-24-28(12-16)4-6-31/h1-3,8-10,12,31H,4-7,11,13H2,(H,23,26,27)
InChIKeyAKPINERRIDHKNA-UHFFFAOYSA-N
XLogP1.31
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one with MolForge

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Related Compounds

2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
2-[4-[[1-[(2,5-difluoro-3-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol;methane
CID 161016463
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 88958422
2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrol-1-yl]ethanol
CID 67112289
2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932465
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one
CID 123644101
N-cyclopropyl-3-[4-[[1-[(3-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propanamide
CID 56932417
4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazole-1-carboxamide
CID 52913284

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one?
The IUPAC name of 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one (CID 56932469) is 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one is O=C1COCCN1c1cccc(Cn2ncc3cnc(Nc4cnn(CCO)c4)nc32)c1F.
What is the InChIKey of 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one?
The InChIKey is AKPINERRIDHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O3/c22-19-14(2-1-3-17(19)29-5-7-33-13-18(29)32)11-30-20-15(9-25-30)8-23-21(27-20)26-16-10-24-28(12-16)4-6-31/h1-3,8-10,12,31H,4-7,11,13H2,(H,23,26,27).
What are the key properties of 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one?
4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one has a molecular weight of 452.45 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one is sourced from PubChem (CID 56932469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).