3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C19H17FN6 — CID 68776202

IUPAC3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1nc(Cc2ccccc2)c2c(Nc3ccc(F)cc3)nc(N)nc21
InChIInChI=1S/C19H17FN6/c1-26-18-16(15(25-26)11-12-5-3-2-4-6-12)17(23-19(21)24-18)22-14-9-7-13(20)8-10-14/h2-10H,11H2,1H3,(H3,21,22,23,24)
InChIKeyITUDTGIUEVHQJX-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.42
Rot. Bonds4

About 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 68776202) has the molecular formula C19H17FN6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID68776202
Molecular FormulaC19H17FN6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1nc(Cc2ccccc2)c2c(Nc3ccc(F)cc3)nc(N)nc21
InChIInChI=1S/C19H17FN6/c1-26-18-16(15(25-26)11-12-5-3-2-4-6-12)17(23-19(21)24-18)22-14-9-7-13(20)8-10-14/h2-10H,11H2,1H3,(H3,21,22,23,24)
InChIKeyITUDTGIUEVHQJX-UHFFFAOYSA-N
XLogP3.42
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 68776202) is 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1nc(Cc2ccccc2)c2c(Nc3ccc(F)cc3)nc(N)nc21.
What is the InChIKey of 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is ITUDTGIUEVHQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6/c1-26-18-16(15(25-26)11-12-5-3-2-4-6-12)17(23-19(21)24-18)22-14-9-7-13(20)8-10-14/h2-10H,11H2,1H3,(H3,21,22,23,24).
What are the key properties of 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 348.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 68776202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).