9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C21H26N6O2S — CID 102315651

IUPAC9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC=CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C21H26N6O2S/c1-4-6-14-9-15-16(29-12-28-15)10-17(14)30-21-26-18-19(22)24-11-25-20(18)27(21)8-5-7-23-13(2)3/h4,9-11,13,23H,1,5-8,12H2,2-3H3,(H2,22,24,25)
InChIKeyFBOGFAOPMHWWOO-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.40
Rot. Bonds9

About 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 102315651) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID102315651
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC=CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C21H26N6O2S/c1-4-6-14-9-15-16(29-12-28-15)10-17(14)30-21-26-18-19(22)24-11-25-20(18)27(21)8-5-7-23-13(2)3/h4,9-11,13,23H,1,5-8,12H2,2-3H3,(H2,22,24,25)
InChIKeyFBOGFAOPMHWWOO-UHFFFAOYSA-N
XLogP3.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353096
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[4-(propan-2-ylamino)butyl]purin-6-amine
CID 121353047
8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 118670543
N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 70855611
9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
CID 126605453
8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 121459805
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
CID 167039537
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
CID 121353093
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
CID 68653127
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044

Frequently Asked Questions

What is the IUPAC name of 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 102315651) is 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is C=CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)OCO2.
What is the InChIKey of 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is FBOGFAOPMHWWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-4-6-14-9-15-16(29-12-28-15)10-17(14)30-21-26-18-19(22)24-11-25-20(18)27(21)8-5-7-23-13(2)3/h4,9-11,13,23H,1,5-8,12H2,2-3H3,(H2,22,24,25).
What are the key properties of 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 426.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 102315651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).