2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid

C83H108N18O13 — CID 157323172

IUPAC2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C33H40N6O4.C30H36N6O5.C20H32N6O4/c1-33(2,3)43-32(42)39(20-24-15-17-26(18-16-24)25-13-9-6-10-14-25)31-35-29(37(4)19-23-11-7-5-8-12-23)28-30(36-31)38(22-34-28)21-27(40)41;1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38;1-7-9-10-11-26(19(29)30-20(3,4)5)18-22-16(24(6)8-2)15-17(23-18)25(13-21-15)12-14(27)28/h5,7-8,11-12,15-18,22,25H,6,9-10,13-14,19-21H2,1-4H3,(H,40,41);7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34);13H,7-12H2,1-6H3,(H,27,28)
InChIKeyBEKHGBGRJXNDHA-UHFFFAOYSA-N
MW1565.89 g/mol
LogP15.94
Rot. Bonds27

About 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid

2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid (PubChem CID 157323172) has the molecular formula C83H108N18O13 and a molecular weight of 1565.89 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
PubChem CID157323172
Molecular FormulaC83H108N18O13
Molecular Weight1565.89 g/mol
Exact Mass1564.83
IUPAC Name2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C33H40N6O4.C30H36N6O5.C20H32N6O4/c1-33(2,3)43-32(42)39(20-24-15-17-26(18-16-24)25-13-9-6-10-14-25)31-35-29(37(4)19-23-11-7-5-8-12-23)28-30(36-31)38(22-34-28)21-27(40)41;1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38;1-7-9-10-11-26(19(29)30-20(3,4)5)18-22-16(24(6)8-2)15-17(23-18)25(13-21-15)12-14(27)28/h5,7-8,11-12,15-18,22,25H,6,9-10,13-14,19-21H2,1-4H3,(H,40,41);7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34);13H,7-12H2,1-6H3,(H,27,28)
InChIKeyBEKHGBGRJXNDHA-UHFFFAOYSA-N
XLogP15.94
TPSA362.97 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.89
LogP ≤ 515.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[8-(furan-2-yl)-9-methylpurin-6-yl]-4-phenylbenzamide
CID 76313599
[(2S,6R)-6-[6-(furan-2-ylmethylamino)purin-9-yl]-4-[(4-phenylphenyl)methyl]morpholin-2-yl]methanol
CID 49792684
2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)amino)-9H-purin-9-yl)acetic acid
CID 53317804
2-(2-((4-cyclohexylbenzyl)amino)-6-((furan-2-ylmethyl)(methyl)amino)-9H-purin-9-yl)acetic acid
CID 53317805
[(2S,6R)-4-benzyl-6-[6-(furan-2-ylmethylamino)purin-9-yl]morpholin-2-yl]methyl acetate
CID 49795492
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770075
[2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 71770333
Acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770462
2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]ethyl sulfamate
CID 71770708
2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine
CID 71770947
2-N-(furan-2-ylmethyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 44324550
[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 25029194

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid (CID 157323172) is 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CN(Cc1ccccc1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
The InChIKey is BEKHGBGRJXNDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4.C30H36N6O5.C20H32N6O4/c1-33(2,3)43-32(42)39(20-24-15-17-26(18-16-24)25-13-9-6-10-14-25)31-35-29(37(4)19-23-11-7-5-8-12-23)28-30(36-31)38(22-34-28)21-27(40)41;1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38;1-7-9-10-11-26(19(29)30-20(3,4)5)18-22-16(24(6)8-2)15-17(23-18)25(13-21-15)12-14(27)28/h5,7-8,11-12,15-18,22,25H,6,9-10,13-14,19-21H2,1-4H3,(H,40,41);7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34);13H,7-12H2,1-6H3,(H,27,28).
What are the key properties of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid?
2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid has a molecular weight of 1565.89 g/mol, XLogP of 15.94, 27 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 157323172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).