N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide

C18H16N8O3S — CID 90073009

IUPACN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNC=O
InChIInChI=1S/C18H16N8O3S/c19-16-15-17(22-7-21-16)26(4-3-20-8-27)18(24-15)30-14-6-13-12(28-9-29-13)5-10(14)11-1-2-23-25-11/h1-2,5-8H,3-4,9H2,(H,20,27)(H,23,25)(H2,19,21,22)
InChIKeyDCWLJRZMXNJEFG-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.42
Rot. Bonds7

About N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide

N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide (PubChem CID 90073009) has the molecular formula C18H16N8O3S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide
PubChem CID90073009
Molecular FormulaC18H16N8O3S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC NameN-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNC=O
InChIInChI=1S/C18H16N8O3S/c19-16-15-17(22-7-21-16)26(4-3-20-8-27)18(24-15)30-14-6-13-12(28-9-29-13)5-10(14)11-1-2-23-25-11/h1-2,5-8H,3-4,9H2,(H,20,27)(H,23,25)(H2,19,21,22)
InChIKeyDCWLJRZMXNJEFG-UHFFFAOYSA-N
XLogP1.42
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide?
The IUPAC name of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide (CID 90073009) is N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide?
The canonical SMILES for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNC=O.
What is the InChIKey of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide?
The InChIKey is DCWLJRZMXNJEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3S/c19-16-15-17(22-7-21-16)26(4-3-20-8-27)18(24-15)30-14-6-13-12(28-9-29-13)5-10(14)11-1-2-23-25-11/h1-2,5-8H,3-4,9H2,(H,20,27)(H,23,25)(H2,19,21,22).
What are the key properties of N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide?
N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide has a molecular weight of 424.45 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]formamide is sourced from PubChem (CID 90073009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).