1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C15H16ClN5S — CID 129316172

IUPAC1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyPNPUVQZAAVTLKS-UHFFFAOYSA-N
MW333.85 g/mol
LogP3.97
Rot. Bonds2

About 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 129316172) has the molecular formula C15H16ClN5S and a molecular weight of 333.85 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID129316172
Molecular FormulaC15H16ClN5S
Molecular Weight333.85 g/mol
Exact Mass333.08
IUPAC Name1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyPNPUVQZAAVTLKS-UHFFFAOYSA-N
XLogP3.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-Chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431665
3-(3-Chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431689
4-(4-Chlorophenyl)sulfanyl-1-methylpyrazolo[5,4-d]pyrimidine
CID 223719
US11208411, Cmpd FUR7-68
CID 130434554
1-Allyl-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
CID 16727544
1-Allyl-4-[(2-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
CID 16729547
1-tert-butyl-3-(3-trifluoromethyl-phenylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 59633486
1-Ethyl-3-(3-fluorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633490
1-Ethyl-3-(4-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633493
1-Ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633524
1-Ethyl-3-(4-fluorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633575
3-(2,4-Difluorophenyl)sulfinyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633610

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 129316172) is 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PNPUVQZAAVTLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 333.85 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129316172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).