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

C23H30N6O2 — CID 10202471

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXHEQSRJCJTWWAH-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.54
Rot. Bonds8

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

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide (PubChem CID 10202471) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide
PubChem CID10202471
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyXHEQSRJCJTWWAH-UHFFFAOYSA-N
XLogP4.54
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.54
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-diethylbenzamide?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide (CID 10202471) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide?
The InChIKey is XHEQSRJCJTWWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.54, 8 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-diethylbenzamide is sourced from PubChem (CID 10202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).