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

C19H17FN6 — CID 8547337

IUPAC4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccccc3)nc(Nc3cccc(F)c3)nc21
InChIInChI=1S/C19H17FN6/c1-26-18-16(12-22-26)17(21-11-13-6-3-2-4-7-13)24-19(25-18)23-15-9-5-8-14(20)10-15/h2-10,12H,11H2,1H3,(H2,21,23,24,25)
InChIKeyPQMZTEXBXLPKSU-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.86
Rot. Bonds5

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

4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 8547337) has the molecular formula C19H17FN6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID8547337
Molecular FormulaC19H17FN6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccccc3)nc(Nc3cccc(F)c3)nc21
InChIInChI=1S/C19H17FN6/c1-26-18-16(12-22-26)17(21-11-13-6-3-2-4-7-13)24-19(25-18)23-15-9-5-8-14(20)10-15/h2-10,12H,11H2,1H3,(H2,21,23,24,25)
InChIKeyPQMZTEXBXLPKSU-UHFFFAOYSA-N
XLogP3.86
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547026
6-N-(3,4-dimethylphenyl)-1-methyl-4-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545365
6-N-(3,4-difluorophenyl)-4-N-ethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158228
2-[[6-(3-chloroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 7216354
1-methyl-4-N-(2-methylphenyl)-6-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163331024
4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545698
4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158219
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 7162551
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
4-N-benzyl-2-N-(3-fluoro-5-methylphenyl)quinazoline-2,4-diamine
CID 46224524
6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414644

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 8547337) is 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(NCc3ccccc3)nc(Nc3cccc(F)c3)nc21.
What is the InChIKey of 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is PQMZTEXBXLPKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6/c1-26-18-16(12-22-26)17(21-11-13-6-3-2-4-7-13)24-19(25-18)23-15-9-5-8-14(20)10-15/h2-10,12H,11H2,1H3,(H2,21,23,24,25).
What are the key properties of 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 348.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 8547337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).