2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate

C91H120Cl2N22O13 — CID 157232836

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate (PubChem CID 157232836) has the molecular formula C91H120Cl2N22O13 and a molecular weight of 1801.01 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
• PubChem CID: 157232836
• Molecular Formula: C91H120Cl2N22O13
• Molecular Weight: 1801.01 g/mol
• Exact Mass: 1798.88
• IUPAC Name: 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
• SMILES: CCCC(CC)c1ccc(C(=O)Nc2nc(Cl)c3ncn(CC(=O)OCC)c3n2)cc1.CCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.CCOC(=O)Cn1cnc2c(Cl)nc(N)nc21.CCOC(=O)Cn1cnc2c(NCCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C32H46N6O4.C28H38N6O4.C22H26ClN5O3.C9H10ClN5O2/c1-7-41-26(39)20-37-21-34-27-28(33-18-17-22(2)3)35-30(36-29(27)37)38(31(40)42-32(4,5)6)19-23-13-15-25(16-14-23)24-11-9-8-10-12-24;1-5-15-29-24-23-25(33(18-30-23)17-22(35)36)32-26(31-24)34(27(37)38-28(2,3)4)16-19-11-13-21(14-12-19)20-9-7-6-8-10-20;1-4-7-14(5-2)15-8-10-16(11-9-15)21(30)27-22-25-19(23)18-20(26-22)28(13-24-18)12-17(29)31-6-3;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h13-16,21-22,24H,7-12,17-20H2,1-6H3,(H,33,35,36);11-14,18,20H,5-10,15-17H2,1-4H3,(H,35,36)(H,29,31,32);8-11,13-14H,4-7,12H2,1-3H3,(H,25,26,27,30);4H,2-3H2,1H3,(H2,11,13,14)
• InChIKey: AUHISKXDTYATCD-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 428.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.01
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?

The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate (CID 157232836) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate.

What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?

The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate is CCCC(CC)c1ccc(C(=O)Nc2nc(Cl)c3ncn(CC(=O)OCC)c3n2)cc1.CCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.CCOC(=O)Cn1cnc2c(Cl)nc(N)nc21.CCOC(=O)Cn1cnc2c(NCCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.

What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?

The InChIKey is AUHISKXDTYATCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4.C28H38N6O4.C22H26ClN5O3.C9H10ClN5O2/c1-7-41-26(39)20-37-21-34-27-28(33-18-17-22(2)3)35-30(36-29(27)37)38(31(40)42-32(4,5)6)19-23-13-15-25(16-14-23)24-11-9-8-10-12-24;1-5-15-29-24-23-25(33(18-30-23)17-22(35)36)32-26(31-24)34(27(37)38-28(2,3)4)16-19-11-13-21(14-12-19)20-9-7-6-8-10-20;1-4-7-14(5-2)15-8-10-16(11-9-15)21(30)27-22-25-19(23)18-20(26-22)28(13-24-18)12-17(29)31-6-3;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h13-16,21-22,24H,7-12,17-20H2,1-6H3,(H,33,35,36);11-14,18,20H,5-10,15-17H2,1-4H3,(H,35,36)(H,29,31,32);8-11,13-14H,4-7,12H2,1-3H3,(H,25,26,27,30);4H,2-3H2,1H3,(H2,11,13,14).

What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate has a molecular weight of 1801.01 g/mol, XLogP of 17.77, 32 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate is sourced from PubChem (CID 157232836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).