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

C20H17FN8O — CID 71746638

IUPAC3-[1-[(2-fluorophenyl)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(Cc3ccccc3F)c2n1
InChIInChI=1S/C20H17FN8O/c1-10-22-8-12-14(16-24-17-15(26-27-16)20(2,3)19(30)25-17)28-29(18(12)23-10)9-11-6-4-5-7-13(11)21/h4-8H,9H2,1-3H3,(H,24,25,27,30)
InChIKeyCXMUHKCJGRZCPW-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.40
Rot. Bonds3

About 3-[1-[(2-fluorophenyl)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-fluorophenyl)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 71746638) has the molecular formula C20H17FN8O and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71746638
Molecular FormulaC20H17FN8O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name3-[1-[(2-fluorophenyl)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(Cc3ccccc3F)c2n1
InChIInChI=1S/C20H17FN8O/c1-10-22-8-12-14(16-24-17-15(26-27-16)20(2,3)19(30)25-17)28-29(18(12)23-10)9-11-6-4-5-7-13(11)21/h4-8H,9H2,1-3H3,(H,24,25,27,30)
InChIKeyCXMUHKCJGRZCPW-UHFFFAOYSA-N
XLogP2.40
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.40
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]-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-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71746638) is 3-[1-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(Cc3ccccc3F)c2n1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)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 CXMUHKCJGRZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O/c1-10-22-8-12-14(16-24-17-15(26-27-16)20(2,3)19(30)25-17)28-29(18(12)23-10)9-11-6-4-5-7-13(11)21/h4-8H,9H2,1-3H3,(H,24,25,27,30).
What are the key properties of 3-[1-[(2-fluorophenyl)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-fluorophenyl)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 404.41 g/mol, XLogP of 2.40, 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]-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 71746638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).