4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide

C21H26N6O2 — CID 5329568

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyPVKVVNSXCCOROL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.76
Rot. Bonds6

About 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 5329568) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID5329568
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyPVKVVNSXCCOROL-UHFFFAOYSA-N
XLogP3.76
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide (CID 5329568) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is PVKVVNSXCCOROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 394.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 5329568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).