4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C15H16F2N6O — CID 42669292

IUPAC4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cccc(F)c2F)c2c(N)n(C)nc2n1
InChIInChI=1S/C15H16F2N6O/c1-23-13(18)10-12(8-4-3-5-9(16)11(8)17)20-15(19-6-7-24-2)21-14(10)22-23/h3-5H,6-7,18H2,1-2H3,(H,19,21,22)
InChIKeyTYFKVOKREDZMEB-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.95
Rot. Bonds5

About 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669292) has the molecular formula C15H16F2N6O and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669292
Molecular FormulaC15H16F2N6O
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cccc(F)c2F)c2c(N)n(C)nc2n1
InChIInChI=1S/C15H16F2N6O/c1-23-13(18)10-12(8-4-3-5-9(16)11(8)17)20-15(19-6-7-24-2)21-14(10)22-23/h3-5H,6-7,18H2,1-2H3,(H,19,21,22)
InChIKeyTYFKVOKREDZMEB-UHFFFAOYSA-N
XLogP1.95
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669231
6-N-(cyclopropylmethyl)-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808241
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
4-(2-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668546
4-(2,3-difluorophenyl)-6-N-ethyl-6-N,2-dimethylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669304
4-(2,3-difluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669297
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668216
4-(2,3-difluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669189
2-(2-chlorophenyl)-4-(2,3-difluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808421
4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667822
2-(2-chlorophenyl)-4-(2,3-difluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808419
4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42669306

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669292) is 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCNc1nc(-c2cccc(F)c2F)c2c(N)n(C)nc2n1.
What is the InChIKey of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is TYFKVOKREDZMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6O/c1-23-13(18)10-12(8-4-3-5-9(16)11(8)17)20-15(19-6-7-24-2)21-14(10)22-23/h3-5H,6-7,18H2,1-2H3,(H,19,21,22).
What are the key properties of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 334.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).