2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C64H87FN18O9 — CID 160555933

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

2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 160555933) has the molecular formula C64H87FN18O9 and a molecular weight of 1271.51 g/mol. Its IUPAC name is 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
• PubChem CID: 160555933
• Molecular Formula: C64H87FN18O9
• Molecular Weight: 1271.51 g/mol
• Exact Mass: 1270.69
• IUPAC Name: 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
• SMILES: CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C26H27FN6O2.C21H32N6O5.C17H28N6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;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;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h6-13,16,18H,1-5,14-15H2,(H,34,35)(H2,28,30,31,32);14H,5-13H2,1-4H3,(H,28,29);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21)
• InChIKey: QYRJNXAQIFHYGY-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 324.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.51
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 160555933) is 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)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-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.CCCCCNc1nc(N(C)CCCC)c2ncn(CC(=O)O)c2n1.O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.

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

The InChIKey is QYRJNXAQIFHYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2.C21H32N6O5.C17H28N6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18;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;1-4-6-8-9-18-17-20-15(22(3)10-7-5-2)14-16(21-17)23(12-19-14)11-13(24)25/h6-13,16,18H,1-5,14-15H2,(H,34,35)(H2,28,30,31,32);14H,5-13H2,1-4H3,(H,28,29);12H,4-11H2,1-3H3,(H,24,25)(H,18,20,21).

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

2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)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 1271.51 g/mol, XLogP of 10.88, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[butyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)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 160555933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).