tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride

C136H162Cl4N30O14 — CID 161188574

About tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride

tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride (PubChem CID 161188574) has the molecular formula C136H162Cl4N30O14 and a molecular weight of 2582.80 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride
• PubChem CID: 161188574
• Molecular Formula: C136H162Cl4N30O14
• Molecular Weight: 2582.80 g/mol
• Exact Mass: 2579.16
• IUPAC Name: tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(Cl)nc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(Cl)nc(Cl)nc32)CC1.CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc(OCc6ccccc6)c5)nc(N5CCOCC5)nc43)CC2)CC1.Cl.c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4C3CCNCC3)c2)cc1
• InChI: InChI=1S/C33H40N8O3.C32H38N6O4.C28H30ClN5O3.C27H30N6O2.C15H19Cl2N5O2.CH4.ClH/c1-37-14-16-40(17-15-37)33(42)39-12-10-27(11-13-39)41-24-34-30-29(35-32(36-31(30)41)38-18-20-43-21-19-38)26-8-5-9-28(22-26)44-23-25-6-3-2-4-7-25;1-32(2,3)42-31(39)37-14-12-25(13-15-37)38-22-33-28-27(34-30(35-29(28)38)36-16-18-40-19-17-36)24-10-7-11-26(20-24)41-21-23-8-5-4-6-9-23;1-28(2,3)37-27(35)33-14-12-21(13-15-33)34-18-30-24-23(31-26(29)32-25(24)34)20-10-7-11-22(16-20)36-17-19-8-5-4-6-9-19;1-2-5-20(6-3-1)18-35-23-8-4-7-21(17-23)24-25-26(31-27(30-24)32-13-15-34-16-14-32)33(19-29-25)22-9-11-28-12-10-22;1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-8-18-10-11(16)19-13(17)20-12(10)22;;/h2-9,22,24,27H,10-21,23H2,1H3;4-11,20,22,25H,12-19,21H2,1-3H3;4-11,16,18,21H,12-15,17H2,1-3H3;1-8,17,19,22,28H,9-16,18H2;8-9H,4-7H2,1-3H3;1H4;1H
• InChIKey: LZWUGLVSXFGHRH-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 419.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2582.80
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride?

The IUPAC name of tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride (CID 161188574) is tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride.

What is the SMILES notation for tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride?

The canonical SMILES for tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride is C.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(Cl)nc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(Cl)nc(Cl)nc32)CC1.CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc(OCc6ccccc6)c5)nc(N5CCOCC5)nc43)CC2)CC1.Cl.c1ccc(COc2cccc(-c3nc(N4CCOCC4)nc4c3ncn4C3CCNCC3)c2)cc1.

What is the InChIKey of tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride?

The InChIKey is LZWUGLVSXFGHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3.C32H38N6O4.C28H30ClN5O3.C27H30N6O2.C15H19Cl2N5O2.CH4.ClH/c1-37-14-16-40(17-15-37)33(42)39-12-10-27(11-13-39)41-24-34-30-29(35-32(36-31(30)41)38-18-20-43-21-19-38)26-8-5-9-28(22-26)44-23-25-6-3-2-4-7-25;1-32(2,3)42-31(39)37-14-12-25(13-15-37)38-22-33-28-27(34-30(35-29(28)38)36-16-18-40-19-17-36)24-10-7-11-26(20-24)41-21-23-8-5-4-6-9-23;1-28(2,3)37-27(35)33-14-12-21(13-15-33)34-18-30-24-23(31-26(29)32-25(24)34)20-10-7-11-22(16-20)36-17-19-8-5-4-6-9-19;1-2-5-20(6-3-1)18-35-23-8-4-7-21(17-23)24-25-26(31-27(30-24)32-13-15-34-16-14-32)33(19-29-25)22-9-11-28-12-10-22;1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-8-18-10-11(16)19-13(17)20-12(10)22;;/h2-9,22,24,27H,10-21,23H2,1H3;4-11,20,22,25H,12-19,21H2,1-3H3;4-11,16,18,21H,12-15,17H2,1-3H3;1-8,17,19,22,28H,9-16,18H2;8-9H,4-7H2,1-3H3;1H4;1H.

What are the key properties of tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride?

tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride has a molecular weight of 2582.80 g/mol, XLogP of 24.29, 24 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride is sourced from PubChem (CID 161188574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).