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

C18H18N8O2S — CID 67115775

IUPAC9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H18N8O2S/c19-3-1-5-26-17-15(16(20)21-8-22-17)24-18(26)29-14-7-13-12(27-9-28-13)6-10(14)11-2-4-23-25-11/h2,4,6-8H,1,3,5,9,19H2,(H,23,25)(H2,20,21,22)
InChIKeyNGNUZXGUPOZTPJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.03
Rot. Bonds6

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

9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67115775) has the molecular formula C18H18N8O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID67115775
Molecular FormulaC18H18N8O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H18N8O2S/c19-3-1-5-26-17-15(16(20)21-8-22-17)24-18(26)29-14-7-13-12(27-9-28-13)6-10(14)11-2-4-23-25-11/h2,4,6-8H,1,3,5,9,19H2,(H,23,25)(H2,20,21,22)
InChIKeyNGNUZXGUPOZTPJ-UHFFFAOYSA-N
XLogP2.03
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67115775) is 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is NCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is NGNUZXGUPOZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S/c19-3-1-5-26-17-15(16(20)21-8-22-17)24-18(26)29-14-7-13-12(27-9-28-13)6-10(14)11-2-4-23-25-11/h2,4,6-8H,1,3,5,9,19H2,(H,23,25)(H2,20,21,22).
What are the key properties of 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 410.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).