9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine

C22H28N6O2S — CID 126605453

IUPAC9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCO2
InChIInChI=1S/C22H28N6O2S/c1-5-14-11-15-16(30-10-9-29-15)12-17(14)31-21-27-18-19(23)24-13-25-20(18)28(21)8-6-7-26-22(2,3)4/h5,11-13,26H,1,6-10H2,2-4H3,(H2,23,24,25)
InChIKeyDOYCYQWUCXGFRV-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.75
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine (PubChem CID 126605453) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
PubChem CID126605453
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCO2
InChIInChI=1S/C22H28N6O2S/c1-5-14-11-15-16(30-10-9-29-15)12-17(14)31-21-27-18-19(23)24-13-25-20(18)28(21)8-6-7-26-22(2,3)4/h5,11-13,26H,1,6-10H2,2-4H3,(H2,23,24,25)
InChIKeyDOYCYQWUCXGFRV-UHFFFAOYSA-N
XLogP3.75
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
CID 88852978
8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 90364119
3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide
CID 89036667
9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
CID 122667852
9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 102315651
1-[3-(tert-butylamino)propyl]-2-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
CID 90364159
8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
CID 121353238
8-[(6-(123I)iodo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 118670543
6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide
CID 122667860
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
CID 87274900

Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine (CID 126605453) is 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine is C=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCO2.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine?
The InChIKey is DOYCYQWUCXGFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-5-14-11-15-16(30-10-9-29-15)12-17(14)31-21-27-18-19(23)24-13-25-20(18)28(21)8-6-7-26-22(2,3)4/h5,11-13,26H,1,6-10H2,2-4H3,(H2,23,24,25).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine has a molecular weight of 440.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 126605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).