4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C18H19F3N8O2 — CID 122632766

IUPAC4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOC1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)CF)nc4c3cnn4C)nc(N)c21
InChIInChI=1S/C18H19F3N8O2/c1-17(31-3)10-12(22)26-14(27-13(10)28-16(17)30)11-8-6-23-29(2)15(8)25-9(24-11)4-5-18(20,21)7-19/h6H,4-5,7H2,1-3H3,(H3,22,26,27,28,30)
InChIKeyXFPYONUTKNGRLC-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.75
Rot. Bonds6

About 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 122632766) has the molecular formula C18H19F3N8O2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID122632766
Molecular FormulaC18H19F3N8O2
Molecular Weight436.40 g/mol
Exact Mass436.16
IUPAC Name4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOC1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)CF)nc4c3cnn4C)nc(N)c21
InChIInChI=1S/C18H19F3N8O2/c1-17(31-3)10-12(22)26-14(27-13(10)28-16(17)30)11-8-6-23-29(2)15(8)25-9(24-11)4-5-18(20,21)7-19/h6H,4-5,7H2,1-3H3,(H3,22,26,27,28,30)
InChIKeyXFPYONUTKNGRLC-UHFFFAOYSA-N
XLogP1.75
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118151341
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118151336
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142421
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide
CID 122616745
4-amino-5-[amino(hydroxy)methyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123631423
ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 155314124
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142317
4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 144862212
4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 122616777
4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616792
4-amino-5-(4-iodophenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616710
4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122620132

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 122632766) is 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is COC1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)CF)nc4c3cnn4C)nc(N)c21.
What is the InChIKey of 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XFPYONUTKNGRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8O2/c1-17(31-3)10-12(22)26-14(27-13(10)28-16(17)30)11-8-6-23-29(2)15(8)25-9(24-11)4-5-18(20,21)7-19/h6H,4-5,7H2,1-3H3,(H3,22,26,27,28,30).
What are the key properties of 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 436.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 122632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).