8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C20H25N9S2 — CID 122667934

IUPAC8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3nnsc3cc2N2CCC2)nc2c(N)ncnc21
InChIInChI=1S/C20H25N9S2/c1-12(2)10-22-4-7-29-19-17(18(21)23-11-24-19)25-20(29)30-16-8-13-15(31-27-26-13)9-14(16)28-5-3-6-28/h8-9,11-12,22H,3-7,10H2,1-2H3,(H2,21,23,24)
InChIKeyKLHJELKZLVMRFQ-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.02
Rot. Bonds8

About 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 122667934) has the molecular formula C20H25N9S2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
PubChem CID122667934
Molecular FormulaC20H25N9S2
Molecular Weight455.62 g/mol
Exact Mass455.17
IUPAC Name8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3nnsc3cc2N2CCC2)nc2c(N)ncnc21
InChIInChI=1S/C20H25N9S2/c1-12(2)10-22-4-7-29-19-17(18(21)23-11-24-19)25-20(29)30-16-8-13-15(31-27-26-13)9-14(16)28-5-3-6-28/h8-9,11-12,22H,3-7,10H2,1-2H3,(H2,21,23,24)
InChIKeyKLHJELKZLVMRFQ-UHFFFAOYSA-N
XLogP3.02
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 122667934) is 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(Sc2cc3nnsc3cc2N2CCC2)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The InChIKey is KLHJELKZLVMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9S2/c1-12(2)10-22-4-7-29-19-17(18(21)23-11-24-19)25-20(29)30-16-8-13-15(31-27-26-13)9-14(16)28-5-3-6-28/h8-9,11-12,22H,3-7,10H2,1-2H3,(H2,21,23,24).
What are the key properties of 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 455.62 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(azetidin-1-yl)-1,2,3-benzothiadiazol-5-yl]sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 122667934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).