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

C26H36N10OS — CID 44561914

IUPACN-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C26H36N10OS/c1-4-35(5-2)25-32-17(3)22-23(34-25)36(14-11-18-15-31-20-10-7-6-9-19(18)20)26(33-22)38-16-21(37)29-12-8-13-30-24(27)28/h6-7,9-10,15,31H,4-5,8,11-14,16H2,1-3H3,(H,29,37)(H4,27,28,30)
InChIKeyOZNALEYSZNRODJ-UHFFFAOYSA-N
MW536.71 g/mol
LogP2.58
Rot. Bonds13

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

N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (PubChem CID 44561914) has the molecular formula C26H36N10OS and a molecular weight of 536.71 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
PubChem CID44561914
Molecular FormulaC26H36N10OS
Molecular Weight536.71 g/mol
Exact Mass536.28
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
SMILESCCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1
InChIInChI=1S/C26H36N10OS/c1-4-35(5-2)25-32-17(3)22-23(34-25)36(14-11-18-15-31-20-10-7-6-9-19(18)20)26(33-22)38-16-21(37)29-12-8-13-30-24(27)28/h6-7,9-10,15,31H,4-5,8,11-14,16H2,1-3H3,(H,29,37)(H4,27,28,30)
InChIKeyOZNALEYSZNRODJ-UHFFFAOYSA-N
XLogP2.58
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 52.58
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-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide (CID 44561914) is N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN=C(N)N)n(CCc3c[nH]c4ccccc34)c2n1.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
The InChIKey is OZNALEYSZNRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10OS/c1-4-35(5-2)25-32-17(3)22-23(34-25)36(14-11-18-15-31-20-10-7-6-9-19(18)20)26(33-22)38-16-21(37)29-12-8-13-30-24(27)28/h6-7,9-10,15,31H,4-5,8,11-14,16H2,1-3H3,(H,29,37)(H4,27,28,30).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide?
N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide has a molecular weight of 536.71 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-[2-(diethylamino)-9-[2-(1H-indol-3-yl)ethyl]-6-methylpurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 44561914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).