ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

C89H130N24O15 — CID 159802793

IUPACethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C27H38N6O4.C26H36N6O4.C20H32N6O4.C16H24N6O3/c1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2;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;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30);13H,7-12H2,1-6H3,(H,27,28);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyNJZWWXNZHUJYRQ-UHFFFAOYSA-N
MW1776.17 g/mol
LogP14.54
Rot. Bonds39

About ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid

ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (PubChem CID 159802793) has the molecular formula C89H130N24O15 and a molecular weight of 1776.17 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
PubChem CID159802793
Molecular FormulaC89H130N24O15
Molecular Weight1776.17 g/mol
Exact Mass1775.01
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C27H38N6O4.C26H36N6O4.C20H32N6O4.C16H24N6O3/c1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2;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;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30);13H,7-12H2,1-6H3,(H,27,28);11H,2-10H2,1H3,(H,23,24)(H,17,19,20)
InChIKeyNJZWWXNZHUJYRQ-UHFFFAOYSA-N
XLogP14.54
TPSA433.23 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.17
LogP ≤ 514.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
CID 53319028
ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetate
CID 159593707
2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
CID 53320439
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
CID 56596483
ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 161195178
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
2-N-hexyl-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 2172668
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
CID 66743097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid (CID 159802793) is ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)CC)c2ncn(CC(=O)O)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCNc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
The InChIKey is NJZWWXNZHUJYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4.C26H36N6O4.C20H32N6O4.C16H24N6O3/c1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2;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;1-2-3-4-5-17-16-19-14(21-6-8-25-9-7-21)13-15(20-16)22(11-18-13)10-12(23)24/h10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30);13H,7-12H2,1-6H3,(H,27,28);11H,2-10H2,1H3,(H,23,24)(H,17,19,20).
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid?
ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid has a molecular weight of 1776.17 g/mol, XLogP of 14.54, 39 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 159802793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).