methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate

C30H40N8O3 — CID 10167531

IUPACmethyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1
InChIInChI=1S/C30H40N8O3/c1-41-29(40)20-8-6-19(7-9-20)28(39)37-16-14-23(15-17-37)33-26-25-27(38(18-32-25)24-4-2-3-5-24)36-30(35-26)34-22-12-10-21(31)11-13-22/h6-9,18,21-24H,2-5,10-17,31H2,1H3,(H2,33,34,35,36)
InChIKeyIQMIEMKPTICMCM-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.13
Rot. Bonds7

About methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate

methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate (PubChem CID 10167531) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate
PubChem CID10167531
Molecular FormulaC30H40N8O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC Namemethyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1
InChIInChI=1S/C30H40N8O3/c1-41-29(40)20-8-6-19(7-9-20)28(39)37-16-14-23(15-17-37)33-26-25-27(38(18-32-25)24-4-2-3-5-24)36-30(35-26)34-22-12-10-21(31)11-13-22/h6-9,18,21-24H,2-5,10-17,31H2,1H3,(H2,33,34,35,36)
InChIKeyIQMIEMKPTICMCM-UHFFFAOYSA-N
XLogP4.13
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate (CID 10167531) is methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate?
The InChIKey is IQMIEMKPTICMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-41-29(40)20-8-6-19(7-9-20)28(39)37-16-14-23(15-17-37)33-26-25-27(38(18-32-25)24-4-2-3-5-24)36-30(35-26)34-22-12-10-21(31)11-13-22/h6-9,18,21-24H,2-5,10-17,31H2,1H3,(H2,33,34,35,36).
What are the key properties of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate has a molecular weight of 560.70 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 10167531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).