butyl 4-(7H-purin-6-ylamino)benzoate

C16H17N5O2 — CID 2155038

IUPACbutyl 4-(7H-purin-6-ylamino)benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H17N5O2/c1-2-3-8-23-16(22)11-4-6-12(7-5-11)21-15-13-14(18-9-17-13)19-10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H2,17,18,19,20,21)
InChIKeyFBUAXCTURSXZIJ-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.05
Rot. Bonds6

About butyl 4-(7H-purin-6-ylamino)benzoate

butyl 4-(7H-purin-6-ylamino)benzoate (PubChem CID 2155038) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is butyl 4-(7H-purin-6-ylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(7H-purin-6-ylamino)benzoate
PubChem CID2155038
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Namebutyl 4-(7H-purin-6-ylamino)benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H17N5O2/c1-2-3-8-23-16(22)11-4-6-12(7-5-11)21-15-13-14(18-9-17-13)19-10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H2,17,18,19,20,21)
InChIKeyFBUAXCTURSXZIJ-UHFFFAOYSA-N
XLogP3.05
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
4-(dimethylamino)-2-imino-1-[4-(7H-purin-6-ylamino)phenyl]pentan-1-one
CID 174564801
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
azane;butyl 4-aminobenzoate
CID 175088613
N-(1-methoxyhexan-2-yl)-7H-purin-6-amine
CID 133311736

Frequently Asked Questions

What is the IUPAC name of butyl 4-(7H-purin-6-ylamino)benzoate?
The IUPAC name of butyl 4-(7H-purin-6-ylamino)benzoate (CID 2155038) is butyl 4-(7H-purin-6-ylamino)benzoate.
What is the SMILES notation for butyl 4-(7H-purin-6-ylamino)benzoate?
The canonical SMILES for butyl 4-(7H-purin-6-ylamino)benzoate is CCCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of butyl 4-(7H-purin-6-ylamino)benzoate?
The InChIKey is FBUAXCTURSXZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-3-8-23-16(22)11-4-6-12(7-5-11)21-15-13-14(18-9-17-13)19-10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H2,17,18,19,20,21).
What are the key properties of butyl 4-(7H-purin-6-ylamino)benzoate?
butyl 4-(7H-purin-6-ylamino)benzoate has a molecular weight of 311.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(7H-purin-6-ylamino)benzoate is sourced from PubChem (CID 2155038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).