6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine

C13H18N8 — CID 114784854

IUPAC6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NCCCCn2ccnc2)c2[nH]cnc2n1
InChIInChI=1S/C13H18N8/c1-14-13-19-11(10-12(20-13)18-8-17-10)16-4-2-3-6-21-7-5-15-9-21/h5,7-9H,2-4,6H2,1H3,(H3,14,16,17,18,19,20)
InChIKeyMYSVPMQBRLFRDV-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.48
Rot. Bonds7

About 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine

6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine (PubChem CID 114784854) has the molecular formula C13H18N8 and a molecular weight of 286.34 g/mol. Its IUPAC name is 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine
PubChem CID114784854
Molecular FormulaC13H18N8
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NCCCCn2ccnc2)c2[nH]cnc2n1
InChIInChI=1S/C13H18N8/c1-14-13-19-11(10-12(20-13)18-8-17-10)16-4-2-3-6-21-7-5-15-9-21/h5,7-9H,2-4,6H2,1H3,(H3,14,16,17,18,19,20)
InChIKeyMYSVPMQBRLFRDV-UHFFFAOYSA-N
XLogP1.48
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-6-N-[2-(1-methylimidazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114784865
2-N-methyl-6-N-(3-methylsulfinylpropyl)-7H-purine-2,6-diamine
CID 114786408
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
CID 80753932
N-(3-imidazol-1-ylpropyl)-3-(7H-purin-6-ylamino)propanamide
CID 42536499
N-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]ethanesulfonamide
CID 106343102
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
CID 136975184
2-hydrazinyl-N-(4-imidazol-1-ylbutyl)-5-methylpyrimidin-4-amine
CID 80903292
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
2-N-methyl-6-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-7H-purine-2,6-diamine
CID 106411991
N,2,2-trimethyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propanamide
CID 106280666
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine (CID 114784854) is 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine is CNc1nc(NCCCCn2ccnc2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine?
The InChIKey is MYSVPMQBRLFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8/c1-14-13-19-11(10-12(20-13)18-8-17-10)16-4-2-3-6-21-7-5-15-9-21/h5,7-9H,2-4,6H2,1H3,(H3,14,16,17,18,19,20).
What are the key properties of 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine?
6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine has a molecular weight of 286.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 114784854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).