N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide

C21H22N8O4S2 — CID 90072748

IUPACN-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21
InChIInChI=1S/C21H22N8O4S2/c1-35(30,31)26-8-4-10-29-19-17(18(22)23-12-24-19)27-21(29)34-16-11-32-20(33-16)14-6-3-2-5-13(14)15-7-9-25-28-15/h2-3,5-7,9,11-12,20,26H,4,8,10H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyLJMCUWOXHHNPFV-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.37
Rot. Bonds9

About N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide

N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide (PubChem CID 90072748) has the molecular formula C21H22N8O4S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
PubChem CID90072748
Molecular FormulaC21H22N8O4S2
Molecular Weight514.59 g/mol
Exact Mass514.12
IUPAC NameN-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21
InChIInChI=1S/C21H22N8O4S2/c1-35(30,31)26-8-4-10-29-19-17(18(22)23-12-24-19)27-21(29)34-16-11-32-20(33-16)14-6-3-2-5-13(14)15-7-9-25-28-15/h2-3,5-7,9,11-12,20,26H,4,8,10H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyLJMCUWOXHHNPFV-UHFFFAOYSA-N
XLogP2.37
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide (CID 90072748) is N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21.
What is the InChIKey of N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The InChIKey is LJMCUWOXHHNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O4S2/c1-35(30,31)26-8-4-10-29-19-17(18(22)23-12-24-19)27-21(29)34-16-11-32-20(33-16)14-6-3-2-5-13(14)15-7-9-25-28-15/h2-3,5-7,9,11-12,20,26H,4,8,10H2,1H3,(H,25,28)(H2,22,23,24).
What are the key properties of N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide has a molecular weight of 514.59 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide is sourced from PubChem (CID 90072748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).