N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide

C22H29N7O2 — CID 24893974

IUPACN-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKeyWOYITRCGMUXUDE-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.49
Rot. Bonds12

About N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide

N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide (PubChem CID 24893974) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide
PubChem CID24893974
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC NameN-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKeyWOYITRCGMUXUDE-UHFFFAOYSA-N
XLogP3.49
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide?
The IUPAC name of N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide (CID 24893974) is N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide.
What is the SMILES notation for N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide?
The canonical SMILES for N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide is CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide?
The InChIKey is WOYITRCGMUXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28).
What are the key properties of N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide?
N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide has a molecular weight of 423.52 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide is sourced from PubChem (CID 24893974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).