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

C20H16F2N8O — CID 71612654

IUPAC3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCc1ncc2c(-c3nnc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C20H16F2N8O/c1-9-23-7-11-14(16-25-17-15(27-28-16)20(2,3)19(31)26-17)29-30(18(11)24-9)8-10-5-4-6-12(21)13(10)22/h4-7H,8H2,1-3H3,(H,25,26,28,31)
InChIKeyWDJLWIIPYSERLC-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.54
Rot. Bonds3

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

3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71612654) has the molecular formula C20H16F2N8O and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71612654
Molecular FormulaC20H16F2N8O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCc1ncc2c(-c3nnc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C20H16F2N8O/c1-9-23-7-11-14(16-25-17-15(27-28-16)20(2,3)19(31)26-17)29-30(18(11)24-9)8-10-5-4-6-12(21)13(10)22/h4-7H,8H2,1-3H3,(H,25,26,28,31)
InChIKeyWDJLWIIPYSERLC-UHFFFAOYSA-N
XLogP2.54
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71612654) is 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is Cc1ncc2c(-c3nnc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1.
What is the InChIKey of 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is WDJLWIIPYSERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N8O/c1-9-23-7-11-14(16-25-17-15(27-28-16)20(2,3)19(31)26-17)29-30(18(11)24-9)8-10-5-4-6-12(21)13(10)22/h4-7H,8H2,1-3H3,(H,25,26,28,31).
What are the key properties of 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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 422.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[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 71612654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).