4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide

C17H20N6OS — CID 134164061

IUPAC4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCSCc1ccc(NC(=O)c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H20N6OS/c1-10(2)23-16-13(15(18)19-9-20-16)14(22-23)17(24)21-12-6-4-11(5-7-12)8-25-3/h4-7,9-10H,8H2,1-3H3,(H,21,24)(H2,18,19,20)
InChIKeyVOUNOZUFAHVMQE-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.10
Rot. Bonds5

About 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 134164061) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID134164061
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCSCc1ccc(NC(=O)c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H20N6OS/c1-10(2)23-16-13(15(18)19-9-20-16)14(22-23)17(24)21-12-6-4-11(5-7-12)8-25-3/h4-7,9-10H,8H2,1-3H3,(H,21,24)(H2,18,19,20)
InChIKeyVOUNOZUFAHVMQE-UHFFFAOYSA-N
XLogP3.10
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 134164061) is 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide is CSCc1ccc(NC(=O)c2nn(C(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is VOUNOZUFAHVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-10(2)23-16-13(15(18)19-9-20-16)14(22-23)17(24)21-12-6-4-11(5-7-12)8-25-3/h4-7,9-10H,8H2,1-3H3,(H,21,24)(H2,18,19,20).
What are the key properties of 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 356.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(methylsulfanylmethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 134164061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).