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

C24H21FN6S — CID 42807927

IUPAC2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NCCc3cccs3)nc2nn1Cc1ccccc1
InChIInChI=1S/C24H21FN6S/c25-18-10-8-17(9-11-18)21-20-22(26)31(15-16-5-2-1-3-6-16)30-23(20)29-24(28-21)27-13-12-19-7-4-14-32-19/h1-11,14H,12-13,15,26H2,(H,27,29,30)
InChIKeyAUMWRMGRUPJGFJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.98
Rot. Bonds7

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

2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807927) has the molecular formula C24H21FN6S and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42807927
Molecular FormulaC24H21FN6S
Molecular Weight444.54 g/mol
Exact Mass444.15
IUPAC Name2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NCCc3cccs3)nc2nn1Cc1ccccc1
InChIInChI=1S/C24H21FN6S/c25-18-10-8-17(9-11-18)21-20-22(26)31(15-16-5-2-1-3-6-16)30-23(20)29-24(28-21)27-13-12-19-7-4-14-32-19/h1-11,14H,12-13,15,26H2,(H,27,29,30)
InChIKeyAUMWRMGRUPJGFJ-UHFFFAOYSA-N
XLogP4.98
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667993
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668863
2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668011
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668016
2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668740
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667848
2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668036
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668216
2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668410
2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668439

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807927) is 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)cc3)nc(NCCc3cccs3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is AUMWRMGRUPJGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6S/c25-18-10-8-17(9-11-18)21-20-22(26)31(15-16-5-2-1-3-6-16)30-23(20)29-24(28-21)27-13-12-19-7-4-14-32-19/h1-11,14H,12-13,15,26H2,(H,27,29,30).
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 444.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).