2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C76H108N18O13 — CID 157151292

IUPAC2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C30H42N6O4.C25H34N6O4.C21H32N6O5/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-6-7-11-14-31(24(34)35-25(2,3)4)23-27-21(29(5)15-18-12-9-8-10-13-18)20-22(28-23)30(17-26-20)16-19(32)33;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34);8-10,12-13,17H,6-7,11,14-16H2,1-5H3,(H,32,33);14H,5-13H2,1-4H3,(H,28,29)
InChIKeyALGYYKNVTIHKKF-UHFFFAOYSA-N
MW1481.81 g/mol
LogP13.52
Rot. Bonds28

About 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 157151292) has the molecular formula C76H108N18O13 and a molecular weight of 1481.81 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID157151292
Molecular FormulaC76H108N18O13
Molecular Weight1481.81 g/mol
Exact Mass1480.83
IUPAC Name2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESCC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C30H42N6O4.C25H34N6O4.C21H32N6O5/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-6-7-11-14-31(24(34)35-25(2,3)4)23-27-21(29(5)15-18-12-9-8-10-13-18)20-22(28-23)30(17-26-20)16-19(32)33;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34);8-10,12-13,17H,6-7,11,14-16H2,1-5H3,(H,32,33);14H,5-13H2,1-4H3,(H,28,29)
InChIKeyALGYYKNVTIHKKF-UHFFFAOYSA-N
XLogP13.52
TPSA359.06 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.81
LogP ≤ 513.52
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-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(2-((tert-butoxycarbonyl)(4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53319496
2-(6-(benzyl(methyl)amino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53320332
2-(2-((4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53321740
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate
CID 71770072
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
CID 71770073
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate
CID 71770074
Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 71770207
Acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 71770581
{6-[(Biphenyl-4-ylmethyl)-amino]-2-[bis-(2-hydroxy-ethyl)-amino]-purin-9-yl}-acetic acid tert-butyl ester
CID 44324397
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
CID 56595843
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 56595944
Tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 160768113

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 157151292) is 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is CC(C)CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is ALGYYKNVTIHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4.C25H34N6O4.C21H32N6O5/c1-20(2)15-16-31-26-25-27(35(19-32-25)18-24(37)38)34-28(33-26)36(29(39)40-30(3,4)5)17-21-11-13-23(14-12-21)22-9-7-6-8-10-22;1-6-7-11-14-31(24(34)35-25(2,3)4)23-27-21(29(5)15-18-12-9-8-10-13-18)20-22(28-23)30(17-26-20)16-19(32)33;1-5-6-7-8-27(20(30)32-21(2,3)4)19-23-17(25-9-11-31-12-10-25)16-18(24-19)26(14-22-16)13-15(28)29/h11-14,19-20,22H,6-10,15-18H2,1-5H3,(H,37,38)(H,31,33,34);8-10,12-13,17H,6-7,11,14-16H2,1-5H3,(H,32,33);14H,5-13H2,1-4H3,(H,28,29).
What are the key properties of 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 1481.81 g/mol, XLogP of 13.52, 28 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-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 157151292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).