9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C22H24N8O2S — CID 90085098

IUPAC9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCCCNC1CC1
InChIInChI=1S/C22H24N8O2S/c23-20-19-21(26-11-25-20)30(8-2-1-6-24-13-3-4-13)22(28-19)33-18-10-17-16(31-12-32-17)9-14(18)15-5-7-27-29-15/h5,7,9-11,13,24H,1-4,6,8,12H2,(H,27,29)(H2,23,25,26)
InChIKeyQFOOBSJCDMFZEN-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.21
Rot. Bonds9

About 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 90085098) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID90085098
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCCCNC1CC1
InChIInChI=1S/C22H24N8O2S/c23-20-19-21(26-11-25-20)30(8-2-1-6-24-13-3-4-13)22(28-19)33-18-10-17-16(31-12-32-17)9-14(18)15-5-7-27-29-15/h5,7,9-11,13,24H,1-4,6,8,12H2,(H,27,29)(H2,23,25,26)
InChIKeyQFOOBSJCDMFZEN-UHFFFAOYSA-N
XLogP3.21
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.21
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-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 90085098) is 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCCCNC1CC1.
What is the InChIKey of 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is QFOOBSJCDMFZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c23-20-19-21(26-11-25-20)30(8-2-1-6-24-13-3-4-13)22(28-19)33-18-10-17-16(31-12-32-17)9-14(18)15-5-7-27-29-15/h5,7,9-11,13,24H,1-4,6,8,12H2,(H,27,29)(H2,23,25,26).
What are the key properties of 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 464.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(cyclopropylamino)butyl]-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 90085098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).