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

C16H19N5S — CID 130434554

IUPAC1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H19N5S/c1-10-6-5-7-11(8-10)22-15-12-13(17)18-9-19-14(12)21(20-15)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyDGZJURPLDJRIQW-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.62
Rot. Bonds2

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

1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130434554) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130434554
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H19N5S/c1-10-6-5-7-11(8-10)22-15-12-13(17)18-9-19-14(12)21(20-15)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyDGZJURPLDJRIQW-UHFFFAOYSA-N
XLogP3.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 130434554) is 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(Sc2nn(C(C)(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DGZJURPLDJRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-10-6-5-7-11(8-10)22-15-12-13(17)18-9-19-14(12)21(20-15)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 313.43 g/mol, XLogP of 3.62, 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-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130434554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).