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

C19H18N8O3S — CID 90073416

IUPAC3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H18N8O3S/c1-21-15(28)3-5-27-18-16(17(20)22-8-23-18)25-19(27)31-14-7-13-12(29-9-30-13)6-10(14)11-2-4-24-26-11/h2,4,6-8H,3,5,9H2,1H3,(H,21,28)(H,24,26)(H2,20,22,23)
InChIKeyGMHJBKLWMQFTCV-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.81
Rot. Bonds6

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

3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (PubChem CID 90073416) has the molecular formula C19H18N8O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
PubChem CID90073416
Molecular FormulaC19H18N8O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H18N8O3S/c1-21-15(28)3-5-27-18-16(17(20)22-8-23-18)25-19(27)31-14-7-13-12(29-9-30-13)6-10(14)11-2-4-24-26-11/h2,4,6-8H,3,5,9H2,1H3,(H,21,28)(H,24,26)(H2,20,22,23)
InChIKeyGMHJBKLWMQFTCV-UHFFFAOYSA-N
XLogP1.81
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (CID 90073416) is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is CNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is GMHJBKLWMQFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O3S/c1-21-15(28)3-5-27-18-16(17(20)22-8-23-18)25-19(27)31-14-7-13-12(29-9-30-13)6-10(14)11-2-4-24-26-11/h2,4,6-8H,3,5,9H2,1H3,(H,21,28)(H,24,26)(H2,20,22,23).
What are the key properties of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 438.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 90073416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).