2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

C18H14F2N6O2 — CID 176509236

IUPAC2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)F)cc(C)c1-n1cc2c(=O)[nH]c(-c3cccnn3)nc2n1
InChIInChI=1S/C18H14F2N6O2/c1-9-6-11(28-18(19)20)7-10(2)14(9)26-8-12-15(25-26)22-16(23-17(12)27)13-4-3-5-21-24-13/h3-8,18H,1-2H3,(H,22,23,25,27)
InChIKeyABDVIRBIJOGLSE-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 176509236) has the molecular formula C18H14F2N6O2 and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID176509236
Molecular FormulaC18H14F2N6O2
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)F)cc(C)c1-n1cc2c(=O)[nH]c(-c3cccnn3)nc2n1
InChIInChI=1S/C18H14F2N6O2/c1-9-6-11(28-18(19)20)7-10(2)14(9)26-8-12-15(25-26)22-16(23-17(12)27)13-4-3-5-21-24-13/h3-8,18H,1-2H3,(H,22,23,25,27)
InChIKeyABDVIRBIJOGLSE-UHFFFAOYSA-N
XLogP2.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 176509236) is 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(OC(F)F)cc(C)c1-n1cc2c(=O)[nH]c(-c3cccnn3)nc2n1.
What is the InChIKey of 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is ABDVIRBIJOGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2/c1-9-6-11(28-18(19)20)7-10(2)14(9)26-8-12-15(25-26)22-16(23-17(12)27)13-4-3-5-21-24-13/h3-8,18H,1-2H3,(H,22,23,25,27).
What are the key properties of 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 384.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2,6-dimethylphenyl]-6-pyridazin-3-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 176509236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).