1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol

C21H17F4N5O2 — CID 90991783

IUPAC1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1c(F)cc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12
InChIInChI=1S/C21H17F4N5O2/c1-21(2,31)9-30(20-13-8-28-29-19(13)26-10-27-20)18-15(24)6-12(7-16(18)25)32-17-4-3-11(22)5-14(17)23/h3-8,10,31H,9H2,1-2H3,(H,26,27,28,29)
InChIKeyOORUEILKESNNAI-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.61
Rot. Bonds6

About 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol

1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol (PubChem CID 90991783) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol
PubChem CID90991783
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1c(F)cc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12
InChIInChI=1S/C21H17F4N5O2/c1-21(2,31)9-30(20-13-8-28-29-19(13)26-10-27-20)18-15(24)6-12(7-16(18)25)32-17-4-3-11(22)5-14(17)23/h3-8,10,31H,9H2,1-2H3,(H,26,27,28,29)
InChIKeyOORUEILKESNNAI-UHFFFAOYSA-N
XLogP4.61
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol (CID 90991783) is 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol is CC(C)(O)CN(c1c(F)cc(Oc2ccc(F)cc2F)cc1F)c1ncnc2[nH]ncc12.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol?
The InChIKey is OORUEILKESNNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c1-21(2,31)9-30(20-13-8-28-29-19(13)26-10-27-20)18-15(24)6-12(7-16(18)25)32-17-4-3-11(22)5-14(17)23/h3-8,10,31H,9H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol?
1-[4-(2,4-difluorophenoxy)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol has a molecular weight of 447.39 g/mol, XLogP of 4.61, 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)-2,6-difluoro-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 90991783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).