ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate

C24H31N7O3 — CID 139938161

IUPACethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCOC1
InChIInChI=1S/C24H31N7O3/c1-2-34-23(32)18-5-3-4-6-19(18)28-21-20-22(31(14-26-20)17-11-12-33-13-17)30-24(29-21)27-16-9-7-15(25)8-10-16/h3-6,14-17H,2,7-13,25H2,1H3,(H2,27,28,29,30)
InChIKeyRIQFAQHMYXVKFX-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate

ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate (PubChem CID 139938161) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate
PubChem CID139938161
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Nameethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCOC1
InChIInChI=1S/C24H31N7O3/c1-2-34-23(32)18-5-3-4-6-19(18)28-21-20-22(31(14-26-20)17-11-12-33-13-17)30-24(29-21)27-16-9-7-15(25)8-10-16/h3-6,14-17H,2,7-13,25H2,1H3,(H2,27,28,29,30)
InChIKeyRIQFAQHMYXVKFX-UHFFFAOYSA-N
XLogP3.39
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate (CID 139938161) is ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCOC1.
What is the InChIKey of ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate?
The InChIKey is RIQFAQHMYXVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-2-34-23(32)18-5-3-4-6-19(18)28-21-20-22(31(14-26-20)17-11-12-33-13-17)30-24(29-21)27-16-9-7-15(25)8-10-16/h3-6,14-17H,2,7-13,25H2,1H3,(H2,27,28,29,30).
What are the key properties of ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate?
ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate has a molecular weight of 465.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate is sourced from PubChem (CID 139938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).