1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol

C20H16F3N5O2 — CID 91288233

IUPAC1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol
SMILESCC(O)CN(c1ccc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12
InChIInChI=1S/C20H16F3N5O2/c1-11(29)9-28(20-14-8-26-27-19(14)24-10-25-20)17-4-3-13(7-15(17)22)30-18-5-2-12(21)6-16(18)23/h2-8,10-11,29H,9H2,1H3,(H,24,25,26,27)
InChIKeyPKBACJPUBFEBBH-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.08
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol

1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol (PubChem CID 91288233) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol
PubChem CID91288233
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol
SMILESCC(O)CN(c1ccc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12
InChIInChI=1S/C20H16F3N5O2/c1-11(29)9-28(20-14-8-26-27-19(14)24-10-25-20)17-4-3-13(7-15(17)22)30-18-5-2-12(21)6-16(18)23/h2-8,10-11,29H,9H2,1H3,(H,24,25,26,27)
InChIKeyPKBACJPUBFEBBH-UHFFFAOYSA-N
XLogP4.08
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol
CID 90991783
1-[5-(2,4-difluorophenoxy)-2-pyridinyl]ethanamine
CID 83127520
2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 122064944
3-[[6-(2,4-difluorophenoxy)-1H-indazol-4-yl]oxy]propane-1,2-diol
CID 68819211
(1R)-1-[5-(2,4-difluorophenoxy)-2-pyridinyl]propan-1-ol
CID 103939049
N-(2,4-difluorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 42226838
1-[4-(2,4-difluorophenoxy)-2-pyridinyl]-N-methylmethanamine
CID 55058981
(2R)-1-(2,4-difluorophenoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 95582635
5-[[2-chloro-4-(2,4-difluorophenoxy)phenoxy]methyl]-2-methylpyridine
CID 19875991
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982
1-[2-(3,4-difluorophenoxy)-5-fluorophenyl]propan-2-amine
CID 63802818
1-(4-ethylphenoxy)-2,4-difluorobenzene
CID 70811757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol (CID 91288233) is 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol is CC(O)CN(c1ccc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol?
The InChIKey is PKBACJPUBFEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-11(29)9-28(20-14-8-26-27-19(14)24-10-25-20)17-4-3-13(7-15(17)22)30-18-5-2-12(21)6-16(18)23/h2-8,10-11,29H,9H2,1H3,(H,24,25,26,27).
What are the key properties of 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol?
1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol has a molecular weight of 415.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)-2-fluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]propan-2-ol is sourced from PubChem (CID 91288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).