9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C21H24N8O2S — CID 67115633

IUPAC9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H24N8O2S/c1-12(2)23-5-3-7-29-20-18(19(22)24-10-25-20)27-21(29)32-17-9-16-15(30-11-31-16)8-13(17)14-4-6-26-28-14/h4,6,8-10,12,23H,3,5,7,11H2,1-2H3,(H,26,28)(H2,22,24,25)
InChIKeyGBDUXJSWSYSYPX-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.07
Rot. Bonds8

About 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 67115633) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID67115633
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H24N8O2S/c1-12(2)23-5-3-7-29-20-18(19(22)24-10-25-20)27-21(29)32-17-9-16-15(30-11-31-16)8-13(17)14-4-6-26-28-14/h4,6,8-10,12,23H,3,5,7,11H2,1-2H3,(H,26,28)(H2,22,24,25)
InChIKeyGBDUXJSWSYSYPX-UHFFFAOYSA-N
XLogP3.07
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 67115633) is 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is GBDUXJSWSYSYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-12(2)23-5-3-7-29-20-18(19(22)24-10-25-20)27-21(29)32-17-9-16-15(30-11-31-16)8-13(17)14-4-6-26-28-14/h4,6,8-10,12,23H,3,5,7,11H2,1-2H3,(H,26,28)(H2,22,24,25).
What are the key properties of 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 452.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(propan-2-ylamino)propyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 67115633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).