6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H21FN6 — CID 42668411

IUPAC6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NCc3ccccc3)nc2nn1Cc1ccccc1
InChIInChI=1S/C25H21FN6/c26-20-14-8-7-13-19(20)22-21-23(27)32(16-18-11-5-2-6-12-18)31-24(21)30-25(29-22)28-15-17-9-3-1-4-10-17/h1-14H,15-16,27H2,(H,28,30,31)
InChIKeyNJXWOMCZYBEWHM-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.88
Rot. Bonds6

About 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668411) has the molecular formula C25H21FN6 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668411
Molecular FormulaC25H21FN6
Molecular Weight424.48 g/mol
Exact Mass424.18
IUPAC Name6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NCc3ccccc3)nc2nn1Cc1ccccc1
InChIInChI=1S/C25H21FN6/c26-20-14-8-7-13-19(20)22-21-23(27)32(16-18-11-5-2-6-12-18)31-24(21)30-25(29-22)28-15-17-9-3-1-4-10-17/h1-14H,15-16,27H2,(H,28,30,31)
InChIKeyNJXWOMCZYBEWHM-UHFFFAOYSA-N
XLogP4.88
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
Unc569
CID 53355503
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10361208
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
3MB-PP1
CID 24865390
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905144
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 5154691

Frequently Asked Questions

What is the IUPAC name of 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668411) is 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3F)nc(NCc3ccccc3)nc2nn1Cc1ccccc1.
What is the InChIKey of 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is NJXWOMCZYBEWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6/c26-20-14-8-7-13-19(20)22-21-23(27)32(16-18-11-5-2-6-12-18)31-24(21)30-25(29-22)28-15-17-9-3-1-4-10-17/h1-14H,15-16,27H2,(H,28,30,31).
What are the key properties of 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 424.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).