3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H20N8O2S — CID 155164553

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)C(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O2S/c1-17(2,28(3)26)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)27-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23)
InChIKeyUGIPSIZXMJROQZ-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.54
Rot. Bonds4

About 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155164553) has the molecular formula C17H20N8O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155164553
Molecular FormulaC17H20N8O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)C(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O2S/c1-17(2,28(3)26)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)27-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23)
InChIKeyUGIPSIZXMJROQZ-UHFFFAOYSA-N
XLogP1.54
TPSA164.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155164553) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)C(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is UGIPSIZXMJROQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2S/c1-17(2,28(3)26)7-25-14-11(13(18)22-15(19)23-14)12(24-25)8-4-5-10-9(6-8)21-16(20)27-10/h4-6H,7H2,1-3H3,(H2,20,21)(H4,18,19,22,23).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 400.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-5-yl)-1-(2-methyl-2-methylsulfinylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155164553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).