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

C18H20N8O — CID 142608584

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1
InChIInChI=1S/C18H20N8O/c1-18(5-2-6-18)8-26-15-12(14(19)23-16(20)24-15)13(25-26)9-3-4-11-10(7-9)22-17(21)27-11/h3-4,7H,2,5-6,8H2,1H3,(H2,21,22)(H4,19,20,23,24)
InChIKeyIRCGXDFJTQYSNR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.57
Rot. Bonds3

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

3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608584) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608584
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1
InChIInChI=1S/C18H20N8O/c1-18(5-2-6-18)8-26-15-12(14(19)23-16(20)24-15)13(25-26)9-3-4-11-10(7-9)22-17(21)27-11/h3-4,7H,2,5-6,8H2,1H3,(H2,21,22)(H4,19,20,23,24)
InChIKeyIRCGXDFJTQYSNR-UHFFFAOYSA-N
XLogP2.57
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608584) is 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IRCGXDFJTQYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c1-18(5-2-6-18)8-26-15-12(14(19)23-16(20)24-15)13(25-26)9-3-4-11-10(7-9)22-17(21)27-11/h3-4,7H,2,5-6,8H2,1H3,(H2,21,22)(H4,19,20,23,24).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 364.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).