6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H17F2N5O — CID 135965557

IUPAC6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1c(F)cccc1F)N(C)Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C16H17F2N5O/c1-9(14-11(17)5-4-6-12(14)18)22(2)8-13-20-15-10(16(24)21-13)7-19-23(15)3/h4-7,9H,8H2,1-3H3,(H,20,21,24)
InChIKeyKXKMTRUGKKYMIW-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.13
Rot. Bonds4

About 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135965557) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135965557
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1c(F)cccc1F)N(C)Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C16H17F2N5O/c1-9(14-11(17)5-4-6-12(14)18)22(2)8-13-20-15-10(16(24)21-13)7-19-23(15)3/h4-7,9H,8H2,1-3H3,(H,20,21,24)
InChIKeyKXKMTRUGKKYMIW-UHFFFAOYSA-N
XLogP2.13
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135965557) is 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1c(F)cccc1F)N(C)Cc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KXKMTRUGKKYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-9(14-11(17)5-4-6-12(14)18)22(2)8-13-20-15-10(16(24)21-13)7-19-23(15)3/h4-7,9H,8H2,1-3H3,(H,20,21,24).
What are the key properties of 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 333.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,6-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135965557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).