1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene

C20H23F2N5O3 — CID 158855339

IUPAC1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene
SMILESCC(=O)c1cc(-c2ncc(F)c(NC(CO)CO)n2)n[nH]1.CCc1ccccc1F
InChIInChI=1S/C12H14FN5O3.C8H9F/c1-6(21)9-2-10(18-17-9)12-14-3-8(13)11(16-12)15-7(4-19)5-20;1-2-7-5-3-4-6-8(7)9/h2-3,7,19-20H,4-5H2,1H3,(H,17,18)(H,14,15,16);3-6H,2H2,1H3
InChIKeyIZYZUCFROBIBSM-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.36
Rot. Bonds7

About 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene

1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene (PubChem CID 158855339) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene
PubChem CID158855339
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene
SMILESCC(=O)c1cc(-c2ncc(F)c(NC(CO)CO)n2)n[nH]1.CCc1ccccc1F
InChIInChI=1S/C12H14FN5O3.C8H9F/c1-6(21)9-2-10(18-17-9)12-14-3-8(13)11(16-12)15-7(4-19)5-20;1-2-7-5-3-4-6-8(7)9/h2-3,7,19-20H,4-5H2,1H3,(H,17,18)(H,14,15,16);3-6H,2H2,1H3
InChIKeyIZYZUCFROBIBSM-UHFFFAOYSA-N
XLogP2.36
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
CID 90446035
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 118150194
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 90425851
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
N-[(2-fluorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 17499235
2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
CID 90446178
2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 80828721
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
2-[(2-amino-5-fluoropyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 80828045
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118971437
1-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]ethanone
CID 59151491

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene?
The IUPAC name of 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene (CID 158855339) is 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene.
What is the SMILES notation for 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene?
The canonical SMILES for 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene is CC(=O)c1cc(-c2ncc(F)c(NC(CO)CO)n2)n[nH]1.CCc1ccccc1F.
What is the InChIKey of 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene?
The InChIKey is IZYZUCFROBIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O3.C8H9F/c1-6(21)9-2-10(18-17-9)12-14-3-8(13)11(16-12)15-7(4-19)5-20;1-2-7-5-3-4-6-8(7)9/h2-3,7,19-20H,4-5H2,1H3,(H,17,18)(H,14,15,16);3-6H,2H2,1H3.
What are the key properties of 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene?
1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene has a molecular weight of 419.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-dihydroxypropan-2-ylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-5-yl]ethanone;1-ethyl-2-fluorobenzene is sourced from PubChem (CID 158855339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).