1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine

C14H13ClN6OS — CID 59633690

IUPAC1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(S(=O)c1cccc(Cl)c1)nn2C1CNC1
InChIInChI=1S/C14H13ClN6OS/c15-8-2-1-3-10(4-8)23(22)14-11-12(16)18-7-19-13(11)21(20-14)9-5-17-6-9/h1-4,7,9,17H,5-6H2,(H2,16,18,19)
InChIKeyVYWWKPXQZLBKLU-UHFFFAOYSA-N
MW348.82 g/mol
LogP1.37
Rot. Bonds3

About 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine

1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633690) has the molecular formula C14H13ClN6OS and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633690
Molecular FormulaC14H13ClN6OS
Molecular Weight348.82 g/mol
Exact Mass348.06
IUPAC Name1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(S(=O)c1cccc(Cl)c1)nn2C1CNC1
InChIInChI=1S/C14H13ClN6OS/c15-8-2-1-3-10(4-8)23(22)14-11-12(16)18-7-19-13(11)21(20-14)9-5-17-6-9/h1-4,7,9,17H,5-6H2,(H2,16,18,19)
InChIKeyVYWWKPXQZLBKLU-UHFFFAOYSA-N
XLogP1.37
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633690) is 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(S(=O)c1cccc(Cl)c1)nn2C1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VYWWKPXQZLBKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6OS/c15-8-2-1-3-10(4-8)23(22)14-11-12(16)18-7-19-13(11)21(20-14)9-5-17-6-9/h1-4,7,9,17H,5-6H2,(H2,16,18,19).
What are the key properties of 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 348.82 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).