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

C23H18F2N6S — CID 42668863

IUPAC4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccc(F)c3)nc(NCCc3cccs3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C23H18F2N6S/c24-15-6-8-17(9-7-15)31-21(26)19-20(14-3-1-4-16(25)13-14)28-23(29-22(19)30-31)27-11-10-18-5-2-12-32-18/h1-9,12-13H,10-11,26H2,(H,27,29,30)
InChIKeyUUDTURKJKJXINR-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.06
Rot. Bonds6

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

4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668863) has the molecular formula C23H18F2N6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668863
Molecular FormulaC23H18F2N6S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccc(F)c3)nc(NCCc3cccs3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C23H18F2N6S/c24-15-6-8-17(9-7-15)31-21(26)19-20(14-3-1-4-16(25)13-14)28-23(29-22(19)30-31)27-11-10-18-5-2-12-32-18/h1-9,12-13H,10-11,26H2,(H,27,29,30)
InChIKeyUUDTURKJKJXINR-UHFFFAOYSA-N
XLogP5.06
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.06
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-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807927
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
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668157
6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668373
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941
4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807889
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
4-(3-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668934

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668863) is 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3cccc(F)c3)nc(NCCc3cccs3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is UUDTURKJKJXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6S/c24-15-6-8-17(9-7-15)31-21(26)19-20(14-3-1-4-16(25)13-14)28-23(29-22(19)30-31)27-11-10-18-5-2-12-32-18/h1-9,12-13H,10-11,26H2,(H,27,29,30).
What are the key properties of 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 448.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).