3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C19H15FN8O — CID 71746817

IUPAC3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncncc34)nnc21
InChIInChI=1S/C19H15FN8O/c1-19(2)14-16(24-18(19)29)23-15(26-25-14)13-11-7-21-9-22-17(11)28(27-13)8-10-5-3-4-6-12(10)20/h3-7,9H,8H2,1-2H3,(H,23,24,26,29)
InChIKeyNAYKFQCEFZWJEA-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.10
Rot. Bonds3

About 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71746817) has the molecular formula C19H15FN8O and a molecular weight of 390.38 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71746817
Molecular FormulaC19H15FN8O
Molecular Weight390.38 g/mol
Exact Mass390.14
IUPAC Name3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncncc34)nnc21
InChIInChI=1S/C19H15FN8O/c1-19(2)14-16(24-18(19)29)23-15(26-25-14)13-11-7-21-9-22-17(11)28(27-13)8-10-5-3-4-6-12(10)20/h3-7,9H,8H2,1-2H3,(H,23,24,26,29)
InChIKeyNAYKFQCEFZWJEA-UHFFFAOYSA-N
XLogP2.10
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71746817) is 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncncc34)nnc21.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is NAYKFQCEFZWJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O/c1-19(2)14-16(24-18(19)29)23-15(26-25-14)13-11-7-21-9-22-17(11)28(27-13)8-10-5-3-4-6-12(10)20/h3-7,9H,8H2,1-2H3,(H,23,24,26,29).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 390.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 71746817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).