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

C17H18N8OS — CID 142608591

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
InChIInChI=1S/C17H18N8OS/c1-17(6-27-7-17)5-25-14-11(13(18)22-15(19)23-14)12(24-25)8-2-3-10-9(4-8)21-16(20)26-10/h2-4H,5-7H2,1H3,(H2,20,21)(H4,18,19,22,23)
InChIKeyYTOAJUIMCNAYNE-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.13
Rot. Bonds3

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

3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608591) has the molecular formula C17H18N8OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608591
Molecular FormulaC17H18N8OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
InChIInChI=1S/C17H18N8OS/c1-17(6-27-7-17)5-25-14-11(13(18)22-15(19)23-14)12(24-25)8-2-3-10-9(4-8)21-16(20)26-10/h2-4H,5-7H2,1H3,(H2,20,21)(H4,18,19,22,23)
InChIKeyYTOAJUIMCNAYNE-UHFFFAOYSA-N
XLogP2.13
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

Sapanisertib
CID 45375953
eCF309
CID 122163152
5-(6-Azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 139207773
3-(2-Azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 139207774
5-(1-Propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 127046077
3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608572
3-(2-Amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608576
N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 142608577
3-(2-Amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608581
3-(2-Amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608583
3-(2-Amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608584
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608587

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608591) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is YTOAJUIMCNAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8OS/c1-17(6-27-7-17)5-25-14-11(13(18)22-15(19)23-14)12(24-25)8-2-3-10-9(4-8)21-16(20)26-10/h2-4H,5-7H2,1H3,(H2,20,21)(H4,18,19,22,23).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 382.45 g/mol, XLogP of 2.13, 3 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-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).