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

C25H34N10OS — CID 44561913

IUPACN-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C25H34N10OS/c1-4-34(5-2)24-31-16(3)21-22(33-24)35(13-10-17-14-30-19-9-7-6-8-18(17)19)25(32-21)37-15-20(36)28-11-12-29-23(26)27/h6-9,14,30H,4-5,10-13,15H2,1-3H3,(H,28,36)(H4,26,27,29)
InChIKeyKDHVBAWFLMDXCO-UHFFFAOYSA-N
MW522.68 g/mol
LogP2.19
Rot. Bonds12

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

N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (PubChem CID 44561913) has the molecular formula C25H34N10OS and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
PubChem CID44561913
Molecular FormulaC25H34N10OS
Molecular Weight522.68 g/mol
Exact Mass522.26
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C25H34N10OS/c1-4-34(5-2)24-31-16(3)21-22(33-24)35(13-10-17-14-30-19-9-7-6-8-18(17)19)25(32-21)37-15-20(36)28-11-12-29-23(26)27/h6-9,14,30H,4-5,10-13,15H2,1-3H3,(H,28,36)(H4,26,27,29)
InChIKeyKDHVBAWFLMDXCO-UHFFFAOYSA-N
XLogP2.19
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (CID 44561913) is N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The InChIKey is KDHVBAWFLMDXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N10OS/c1-4-34(5-2)24-31-16(3)21-22(33-24)35(13-10-17-14-30-19-9-7-6-8-18(17)19)25(32-21)37-15-20(36)28-11-12-29-23(26)27/h6-9,14,30H,4-5,10-13,15H2,1-3H3,(H,28,36)(H4,26,27,29).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide has a molecular weight of 522.68 g/mol, XLogP of 2.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 44561913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).