8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide

C21H26N8O2 — CID 164623855

IUPAC8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide
SMILESCNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H26N8O2/c1-24-16(30)7-5-3-2-4-6-10-29-20-17(19(22)25-12-26-20)18(28-29)13-8-9-15-14(11-13)27-21(23)31-15/h8-9,11-12H,2-7,10H2,1H3,(H2,23,27)(H,24,30)(H2,22,25,26)
InChIKeyZLJFPDJEZABMJB-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.89
Rot. Bonds9

About 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide

8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide (PubChem CID 164623855) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide.

Molecular Properties

Compound Name8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide
PubChem CID164623855
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide
SMILESCNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C21H26N8O2/c1-24-16(30)7-5-3-2-4-6-10-29-20-17(19(22)25-12-26-20)18(28-29)13-8-9-15-14(11-13)27-21(23)31-15/h8-9,11-12H,2-7,10H2,1H3,(H2,23,27)(H,24,30)(H2,22,25,26)
InChIKeyZLJFPDJEZABMJB-UHFFFAOYSA-N
XLogP2.89
TPSA150.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide?
The IUPAC name of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide (CID 164623855) is 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide.
What is the SMILES notation for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide?
The canonical SMILES for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide is CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide?
The InChIKey is ZLJFPDJEZABMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-24-16(30)7-5-3-2-4-6-10-29-20-17(19(22)25-12-26-20)18(28-29)13-8-9-15-14(11-13)27-21(23)31-15/h8-9,11-12H,2-7,10H2,1H3,(H2,23,27)(H,24,30)(H2,22,25,26).
What are the key properties of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide?
8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide has a molecular weight of 422.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methyloctanamide is sourced from PubChem (CID 164623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).