2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C16H12F2N6O — CID 137047083

IUPAC2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCn1cc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C16H12F2N6O/c1-24-7-8(5-20-24)21-15-13-11(6-19-16(13)25)22-14(23-15)12-9(17)3-2-4-10(12)18/h2-7,19,25H,1H3,(H,21,22,23)
InChIKeyNKATVTIPPDPOKT-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.09
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137047083) has the molecular formula C16H12F2N6O and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137047083
Molecular FormulaC16H12F2N6O
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCn1cc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C16H12F2N6O/c1-24-7-8(5-20-24)21-15-13-11(6-19-16(13)25)22-14(23-15)12-9(17)3-2-4-10(12)18/h2-7,19,25H,1H3,(H,21,22,23)
InChIKeyNKATVTIPPDPOKT-UHFFFAOYSA-N
XLogP3.09
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-yl}-methanol
CID 22390542
3-[4-[4-(3-Hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164618301
US11098041, Example 32
CID 121249889
US11059818, Example 46
CID 130431125
US11059818, Example 47
CID 130431147
2-(Ethylamino)-6-(4-ethylphenyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155542594
6-[2-(4-Fluorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155544389
2-(Methylamino)-6-[2-(4-methylphenyl)ethyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 155547528
2-(Methylamino)-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155568896
3-[[2-(3,4-difluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]phenol
CID 71448633
BioFocus 190_0027_7467
CID 135473379
5-fluoro-1H-indole-2,3-dione 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazone)
CID 135413114

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137047083) is 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is Cn1cc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is NKATVTIPPDPOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O/c1-24-7-8(5-20-24)21-15-13-11(6-19-16(13)25)22-14(23-15)12-9(17)3-2-4-10(12)18/h2-7,19,25H,1H3,(H,21,22,23).
What are the key properties of 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 342.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137047083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).