9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine

C21H24N10OS — CID 122667959

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3nnoc3cc2-c2ccn[nH]2)nc2c(N)ncnc21
InChIInChI=1S/C21H24N10OS/c1-21(2,3)10-23-6-7-31-19-17(18(22)24-11-25-19)27-20(31)33-16-9-14-15(32-30-29-14)8-12(16)13-4-5-26-28-13/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,26,28)(H2,22,24,25)
InChIKeyHLNJGNRBRSXLBC-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.12
Rot. Bonds7

About 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine (PubChem CID 122667959) has the molecular formula C21H24N10OS and a molecular weight of 464.56 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine
PubChem CID122667959
Molecular FormulaC21H24N10OS
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3nnoc3cc2-c2ccn[nH]2)nc2c(N)ncnc21
InChIInChI=1S/C21H24N10OS/c1-21(2,3)10-23-6-7-31-19-17(18(22)24-11-25-19)27-20(31)33-16-9-14-15(32-30-29-14)8-12(16)13-4-5-26-28-13/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,26,28)(H2,22,24,25)
InChIKeyHLNJGNRBRSXLBC-UHFFFAOYSA-N
XLogP3.12
TPSA149.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine (CID 122667959) is 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3nnoc3cc2-c2ccn[nH]2)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is HLNJGNRBRSXLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N10OS/c1-21(2,3)10-23-6-7-31-19-17(18(22)24-11-25-19)27-20(31)33-16-9-14-15(32-30-29-14)8-12(16)13-4-5-26-28-13/h4-5,8-9,11,23H,6-7,10H2,1-3H3,(H,26,28)(H2,22,24,25).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 464.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[6-(1H-pyrazol-5-yl)-1,2,3-benzoxadiazol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 122667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).