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

C24H27N7O5S2 — CID 51348088

IUPAC8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCN(S(C)(=O)=O)C2)OCO3)o1
InChIInChI=1S/C24H27N7O5S2/c1-14-10-26-23(36-14)16-8-17-18(35-13-34-17)9-19(16)37-24-29-20-21(25)27-12-28-22(20)31(24)6-3-4-15-5-7-30(11-15)38(2,32)33/h8-10,12,15H,3-7,11,13H2,1-2H3,(H2,25,27,28)
InChIKeyMCBMSHXRZSJCCT-UHFFFAOYSA-N
MW557.66 g/mol
LogP3.31
Rot. Bonds8

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

8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine (PubChem CID 51348088) has the molecular formula C24H27N7O5S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine
PubChem CID51348088
Molecular FormulaC24H27N7O5S2
Molecular Weight557.66 g/mol
Exact Mass557.15
IUPAC Name8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCN(S(C)(=O)=O)C2)OCO3)o1
InChIInChI=1S/C24H27N7O5S2/c1-14-10-26-23(36-14)16-8-17-18(35-13-34-17)9-19(16)37-24-29-20-21(25)27-12-28-22(20)31(24)6-3-4-15-5-7-30(11-15)38(2,32)33/h8-10,12,15H,3-7,11,13H2,1-2H3,(H2,25,27,28)
InChIKeyMCBMSHXRZSJCCT-UHFFFAOYSA-N
XLogP3.31
TPSA151.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine?
The IUPAC name of 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine (CID 51348088) is 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCC2CCN(S(C)(=O)=O)C2)OCO3)o1.
What is the InChIKey of 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine?
The InChIKey is MCBMSHXRZSJCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5S2/c1-14-10-26-23(36-14)16-8-17-18(35-13-34-17)9-19(16)37-24-29-20-21(25)27-12-28-22(20)31(24)6-3-4-15-5-7-30(11-15)38(2,32)33/h8-10,12,15H,3-7,11,13H2,1-2H3,(H2,25,27,28).
What are the key properties of 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine?
8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine has a molecular weight of 557.66 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(1-methylsulfonylpyrrolidin-3-yl)propyl]purin-6-amine is sourced from PubChem (CID 51348088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).