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

C21H23ClN6S — CID 42668011

IUPAC2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCc3cccs3)nc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C21H23ClN6S/c1-21(2,3)28-18(23)16-17(13-6-8-14(22)9-7-13)25-20(26-19(16)27-28)24-11-10-15-5-4-12-29-15/h4-9,12H,10-11,23H2,1-3H3,(H,24,26,27)
InChIKeyXWTUWLFFIIXHDJ-UHFFFAOYSA-N
MW426.98 g/mol
LogP5.20
Rot. Bonds5

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

2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668011) has the molecular formula C21H23ClN6S and a molecular weight of 426.98 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668011
Molecular FormulaC21H23ClN6S
Molecular Weight426.98 g/mol
Exact Mass426.14
IUPAC Name2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCCc3cccs3)nc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C21H23ClN6S/c1-21(2,3)28-18(23)16-17(13-6-8-14(22)9-7-13)25-20(26-19(16)27-28)24-11-10-15-5-4-12-29-15/h4-9,12H,10-11,23H2,1-3H3,(H,24,26,27)
InChIKeyXWTUWLFFIIXHDJ-UHFFFAOYSA-N
XLogP5.20
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 55.20
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
2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807927
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668863
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807784
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668016
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
6-piperidin-1-yl-2-N-(2-thiophen-2-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80772845
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668068
2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808254
2-tert-butyl-6-(4-methylpiperazin-1-yl)-4-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667647
2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668036

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668011) is 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)(C)n1nc2nc(NCCc3cccs3)nc(-c3ccc(Cl)cc3)c2c1N.
What is the InChIKey of 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is XWTUWLFFIIXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6S/c1-21(2,3)28-18(23)16-17(13-6-8-14(22)9-7-13)25-20(26-19(16)27-28)24-11-10-15-5-4-12-29-15/h4-9,12H,10-11,23H2,1-3H3,(H,24,26,27).
What are the key properties of 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 426.98 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chlorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).