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

C25H34N8OS — CID 44561912

IUPACN-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C25H34N8OS/c1-4-32(5-2)24-29-17(3)22-23(31-24)33(25(30-22)35-16-21(34)27-13-8-12-26)14-11-18-15-28-20-10-7-6-9-19(18)20/h6-7,9-10,15,28H,4-5,8,11-14,16,26H2,1-3H3,(H,27,34)
InChIKeyQEAGJTIZCDKHJN-UHFFFAOYSA-N
MW494.67 g/mol
LogP3.26
Rot. Bonds12

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

N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (PubChem CID 44561912) has the molecular formula C25H34N8OS and a molecular weight of 494.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
PubChem CID44561912
Molecular FormulaC25H34N8OS
Molecular Weight494.67 g/mol
Exact Mass494.26
IUPAC NameN-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C25H34N8OS/c1-4-32(5-2)24-29-17(3)22-23(31-24)33(25(30-22)35-16-21(34)27-13-8-12-26)14-11-18-15-28-20-10-7-6-9-19(18)20/h6-7,9-10,15,28H,4-5,8,11-14,16,26H2,1-3H3,(H,27,34)
InChIKeyQEAGJTIZCDKHJN-UHFFFAOYSA-N
XLogP3.26
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The IUPAC name of N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (CID 44561912) is N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCc3c[nH]c4ccccc34)c2n1.
What is the InChIKey of N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The InChIKey is QEAGJTIZCDKHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8OS/c1-4-32(5-2)24-29-17(3)22-23(31-24)33(25(30-22)35-16-21(34)27-13-8-12-26)14-11-18-15-28-20-10-7-6-9-19(18)20/h6-7,9-10,15,28H,4-5,8,11-14,16,26H2,1-3H3,(H,27,34).
What are the key properties of N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide has a molecular weight of 494.67 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 44561912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).