2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C100H114BrFN22O13 — CID 157320113

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

2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 157320113) has the molecular formula C100H114BrFN22O13 and a molecular weight of 1931.05 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
• PubChem CID: 157320113
• Molecular Formula: C100H114BrFN22O13
• Molecular Weight: 1931.05 g/mol
• Exact Mass: 1928.81
• IUPAC Name: 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C29H38N6O5.C26H26BrN5O3.C26H26FN5O3.C19H24N6O2/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37;27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37);4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31);6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24)
• InChIKey: BEBFFGLMGKWHCW-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 432.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.05
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?

The IUPAC name of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 157320113) is 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

What is the SMILES notation for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?

The canonical SMILES for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(NCc2ccccc2)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.O=C(O)Cn1cnc2c(Oc3cccc(Br)c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?

The InChIKey is BEBFFGLMGKWHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5.C26H26BrN5O3.C26H26FN5O3.C19H24N6O2/c1-29(2,3)40-28(38)35(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)27-31-25(33-13-15-39-16-14-33)24-26(32-27)34(19-30-24)18-23(36)37;27-20-7-4-8-21(13-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18;27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;1-2-3-7-10-20-19-23-17(21-11-14-8-5-4-6-9-14)16-18(24-19)25(13-22-16)12-15(26)27/h9-12,19,21H,4-8,13-18H2,1-3H3,(H,36,37);4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,28,30,31);6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31);4-6,8-9,13H,2-3,7,10-12H2,1H3,(H,26,27)(H2,20,21,23,24).

What are the key properties of 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?

2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 1931.05 g/mol, XLogP of 19.49, 33 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 157320113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).