9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C23H27N7O3S — CID 51348085

IUPAC9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)(C)C)OCO3)o1
InChIInChI=1S/C23H27N7O3S/c1-13-10-25-21(33-13)14-8-15-16(32-12-31-15)9-17(14)34-22-29-18-19(24)26-11-27-20(18)30(22)7-5-6-28-23(2,3)4/h8-11,28H,5-7,12H2,1-4H3,(H2,24,26,27)
InChIKeyRLFVZAHZDIPMMY-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.03
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 51348085) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID51348085
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)(C)C)OCO3)o1
InChIInChI=1S/C23H27N7O3S/c1-13-10-25-21(33-13)14-8-15-16(32-12-31-15)9-17(14)34-22-29-18-19(24)26-11-27-20(18)30(22)7-5-6-28-23(2,3)4/h8-11,28H,5-7,12H2,1-4H3,(H2,24,26,27)
InChIKeyRLFVZAHZDIPMMY-UHFFFAOYSA-N
XLogP4.03
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 54.03
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 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 51348085) is 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)(C)C)OCO3)o1.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is RLFVZAHZDIPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-13-10-25-21(33-13)14-8-15-16(32-12-31-15)9-17(14)34-22-29-18-19(24)26-11-27-20(18)30(22)7-5-6-28-23(2,3)4/h8-11,28H,5-7,12H2,1-4H3,(H2,24,26,27).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 481.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 51348085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).