ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate

C33H39FN6O4 — CID 56595944

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39FN6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38)
InChIKeyWNCKNKSVYLSMAJ-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.26
Rot. Bonds9

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate (PubChem CID 56595944) has the molecular formula C33H39FN6O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
PubChem CID56595944
Molecular FormulaC33H39FN6O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39FN6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38)
InChIKeyWNCKNKSVYLSMAJ-UHFFFAOYSA-N
XLogP7.26
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate (CID 56595944) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The InChIKey is WNCKNKSVYLSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate has a molecular weight of 602.71 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate is sourced from PubChem (CID 56595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).