6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine

C17H20N8O — CID 153358519

IUPAC6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCNc1noc2cc(-c3nn(CCCCN)c4ncnc(N)c34)ccc12
InChIInChI=1S/C17H20N8O/c1-20-16-11-5-4-10(8-12(11)26-24-16)14-13-15(19)21-9-22-17(13)25(23-14)7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyCWNKGFCYDDUAIS-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.00
Rot. Bonds6

About 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine

6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine (PubChem CID 153358519) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine
PubChem CID153358519
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine
SMILESCNc1noc2cc(-c3nn(CCCCN)c4ncnc(N)c34)ccc12
InChIInChI=1S/C17H20N8O/c1-20-16-11-5-4-10(8-12(11)26-24-16)14-13-15(19)21-9-22-17(13)25(23-14)7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyCWNKGFCYDDUAIS-UHFFFAOYSA-N
XLogP2.00
TPSA133.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740852
3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
CID 175668630
2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide
CID 142467575
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-6-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 69204709
tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate
CID 175669226
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine (CID 153358519) is 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine is CNc1noc2cc(-c3nn(CCCCN)c4ncnc(N)c34)ccc12.
What is the InChIKey of 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine?
The InChIKey is CWNKGFCYDDUAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-20-16-11-5-4-10(8-12(11)26-24-16)14-13-15(19)21-9-22-17(13)25(23-14)7-3-2-6-18/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,20,24)(H2,19,21,22).
What are the key properties of 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine?
6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine has a molecular weight of 352.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 153358519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).