N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide

C24H32N8OS — CID 25141146

IUPACN-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C24H32N8OS/c1-4-31(5-2)23-28-16(3)21-22(30-23)32(24(29-21)34-15-20(33)26-12-11-25)13-10-17-14-27-19-9-7-6-8-18(17)19/h6-9,14,27H,4-5,10-13,15,25H2,1-3H3,(H,26,33)
InChIKeyKZASYGXEUGAPEN-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.87
Rot. Bonds11

About N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide

N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (PubChem CID 25141146) has the molecular formula C24H32N8OS and a molecular weight of 480.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
PubChem CID25141146
Molecular FormulaC24H32N8OS
Molecular Weight480.64 g/mol
Exact Mass480.24
IUPAC NameN-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C24H32N8OS/c1-4-31(5-2)23-28-16(3)21-22(30-23)32(24(29-21)34-15-20(33)26-12-11-25)13-10-17-14-27-19-9-7-6-8-18(17)19/h6-9,14,27H,4-5,10-13,15,25H2,1-3H3,(H,26,33)
InChIKeyKZASYGXEUGAPEN-UHFFFAOYSA-N
XLogP2.87
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (CID 25141146) is N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCc3c[nH]c4ccccc34)c2n1.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The InChIKey is KZASYGXEUGAPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8OS/c1-4-31(5-2)23-28-16(3)21-22(30-23)32(24(29-21)34-15-20(33)26-12-11-25)13-10-17-14-27-19-9-7-6-8-18(17)19/h6-9,14,27H,4-5,10-13,15,25H2,1-3H3,(H,26,33).
What are the key properties of N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide has a molecular weight of 480.64 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 25141146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).