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

C18H16F2N6S — CID 42669299

IUPAC4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NCCc3cccs3)nc(-c3cccc(F)c3F)c2c1N
InChIInChI=1S/C18H16F2N6S/c1-26-16(21)13-15(11-5-2-6-12(19)14(11)20)23-18(24-17(13)25-26)22-8-7-10-4-3-9-27-10/h2-6,9H,7-8,21H2,1H3,(H,22,24,25)
InChIKeyZEDAYYRZJBRIDT-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.61
Rot. Bonds5

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

4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669299) has the molecular formula C18H16F2N6S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669299
Molecular FormulaC18H16F2N6S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NCCc3cccs3)nc(-c3cccc(F)c3F)c2c1N
InChIInChI=1S/C18H16F2N6S/c1-26-16(21)13-15(11-5-2-6-12(19)14(11)20)23-18(24-17(13)25-26)22-8-7-10-4-3-9-27-10/h2-6,9H,7-8,21H2,1H3,(H,22,24,25)
InChIKeyZEDAYYRZJBRIDT-UHFFFAOYSA-N
XLogP3.61
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669299) is 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc2nc(NCCc3cccs3)nc(-c3cccc(F)c3F)c2c1N.
What is the InChIKey of 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is ZEDAYYRZJBRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6S/c1-26-16(21)13-15(11-5-2-6-12(19)14(11)20)23-18(24-17(13)25-26)22-8-7-10-4-3-9-27-10/h2-6,9H,7-8,21H2,1H3,(H,22,24,25).
What are the key properties of 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 386.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-2-methyl-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).