ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate

C33H44N6O4 — CID 123652826

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H44N6O4/c1-6-41-28(40)21-38-22-34-29-30(37(5)20-27-13-10-18-42-27)35-32(36-31(29)38)39(23-43-33(2,3)4)19-24-14-16-26(17-15-24)25-11-8-7-9-12-25/h10,13-18,22,25H,6-9,11-12,19-21,23H2,1-5H3
InChIKeyJCHNJHMKXQBYDI-UHFFFAOYSA-N
MW588.75 g/mol
LogP6.45
Rot. Bonds12

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (PubChem CID 123652826) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
PubChem CID123652826
Molecular FormulaC33H44N6O4
Molecular Weight588.75 g/mol
Exact Mass588.34
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H44N6O4/c1-6-41-28(40)21-38-22-34-29-30(37(5)20-27-13-10-18-42-27)35-32(36-31(29)38)39(23-43-33(2,3)4)19-24-14-16-26(17-15-24)25-11-8-7-9-12-25/h10,13-18,22,25H,6-9,11-12,19-21,23H2,1-5H3
InChIKeyJCHNJHMKXQBYDI-UHFFFAOYSA-N
XLogP6.45
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate with MolForge

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Related Compounds

2-[[7-(Furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 661878
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
Furan-2-ylmethyl-methyl-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-amine
CID 9905079
6-Furan-2-yl-9-(4-isopropyl-benzyl)-9H-purin-2-ylamine
CID 9945542
1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethynyl)-cyclohexanol
CID 10544916
2-N-(4-aminocyclohexyl)-6-N-[[4-(furan-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609846
Methyl 3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzoate
CID 44449728
1-[9-cyclopentyl-6-(4-furan-2-yl-benzylamino)-9H-purine-2-ylamino]-2-methyl-propan-2-ol
CID 73350612
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(4-furan-2-yl-benzyl)-9H-purine-2,6-diamine
CID 73355077
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 73355078
11-(furan-2-ylmethyl)-2-methyl-3-(4-methylbenzyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CID 661849
3-(Furan-2-ylmethyl)-2-(4-methylphenyl)imidazo[4,5-b]quinoxaline
CID 662053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (CID 123652826) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The InChIKey is JCHNJHMKXQBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-6-41-28(40)21-38-22-34-29-30(37(5)20-27-13-10-18-42-27)35-32(36-31(29)38)39(23-43-33(2,3)4)19-24-14-16-26(17-15-24)25-11-8-7-9-12-25/h10,13-18,22,25H,6-9,11-12,19-21,23H2,1-5H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate has a molecular weight of 588.75 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 123652826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).