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

C18H16N8O3S — CID 70855641

IUPAC3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide
SMILESNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H16N8O3S/c19-14(27)2-4-26-17-15(16(20)21-7-22-17)24-18(26)30-13-6-12-11(28-8-29-12)5-9(13)10-1-3-23-25-10/h1,3,5-7H,2,4,8H2,(H2,19,27)(H,23,25)(H2,20,21,22)
InChIKeyQUIVAMFRQCYRQJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.55
Rot. Bonds6

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

3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide (PubChem CID 70855641) has the molecular formula C18H16N8O3S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide
PubChem CID70855641
Molecular FormulaC18H16N8O3S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide
SMILESNC(=O)CCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H16N8O3S/c19-14(27)2-4-26-17-15(16(20)21-7-22-17)24-18(26)30-13-6-12-11(28-8-29-12)5-9(13)10-1-3-23-25-10/h1,3,5-7H,2,4,8H2,(H2,19,27)(H,23,25)(H2,20,21,22)
InChIKeyQUIVAMFRQCYRQJ-UHFFFAOYSA-N
XLogP1.55
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.55
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]propanamide?
The IUPAC name of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide (CID 70855641) is 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide is NC(=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]propanamide?
The InChIKey is QUIVAMFRQCYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3S/c19-14(27)2-4-26-17-15(16(20)21-7-22-17)24-18(26)30-13-6-12-11(28-8-29-12)5-9(13)10-1-3-23-25-10/h1,3,5-7H,2,4,8H2,(H2,19,27)(H,23,25)(H2,20,21,22).
What are the key properties of 3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide?
3-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propanamide has a molecular weight of 424.45 g/mol, XLogP of 1.55, 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]propanamide is sourced from PubChem (CID 70855641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).