3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

C19H17N7O3S2 — CID 70855338

IUPAC3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H17N7O3S2/c1-21-14(27)2-4-26-17-15(16(20)23-8-24-17)25-19(26)31-13-7-12-11(28-9-29-12)6-10(13)18-22-3-5-30-18/h3,5-8H,2,4,9H2,1H3,(H,21,27)(H2,20,23,24)
InChIKeyXKIFGKHAHPHVTN-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.55
Rot. Bonds6

About 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (PubChem CID 70855338) has the molecular formula C19H17N7O3S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
PubChem CID70855338
Molecular FormulaC19H17N7O3S2
Molecular Weight455.53 g/mol
Exact Mass455.08
IUPAC Name3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H17N7O3S2/c1-21-14(27)2-4-26-17-15(16(20)23-8-24-17)25-19(26)31-13-7-12-11(28-9-29-12)6-10(13)18-22-3-5-30-18/h3,5-8H,2,4,9H2,1H3,(H,21,27)(H2,20,23,24)
InChIKeyXKIFGKHAHPHVTN-UHFFFAOYSA-N
XLogP2.55
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (CID 70855338) is 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is CNC(=O)CCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is XKIFGKHAHPHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S2/c1-21-14(27)2-4-26-17-15(16(20)23-8-24-17)25-19(26)31-13-7-12-11(28-9-29-12)6-10(13)18-22-3-5-30-18/h3,5-8H,2,4,9H2,1H3,(H,21,27)(H2,20,23,24).
What are the key properties of 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 455.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 70855338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).