4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C162H198Cl9F3N50O21 — CID 158785584

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 158785584) has the molecular formula C162H198Cl9F3N50O21 and a molecular weight of 3557.77 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 158785584
• Molecular Formula: C162H198Cl9F3N50O21
• Molecular Weight: 3557.77 g/mol
• Exact Mass: 3551.31
• IUPAC Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CC(C)CCOc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CC(C)COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)COc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CN(C)c1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(N2CCCC2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OC(F)(F)F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OCC2CCCC2)c1
• InChI: InChI=1S/C23H29ClN6O3.C22H29ClN6O3.C21H26ClN7O2.2C21H27ClN6O3.C19H24ClN7O2.C18H18ClF3N6O3.C17H18Cl2N6O2/c24-22-28-20(25)19-21(29-22)30(15-27-19)10-3-4-11-32-23(31)26-13-17-8-5-9-18(12-17)33-14-16-6-1-2-7-16;1-15(2)8-11-31-17-7-5-6-16(12-17)13-25-22(30)32-10-4-3-9-29-14-26-18-19(24)27-21(23)28-20(18)29;22-20-26-18(23)17-19(27-20)29(14-25-17)11-3-4-12-31-21(30)24-13-15-5-7-16(8-6-15)28-9-1-2-10-28;1-14(2)12-31-16-7-5-15(6-8-16)11-24-21(29)30-10-4-3-9-28-13-25-17-18(23)26-20(22)27-19(17)28;1-14(2)12-31-16-7-5-6-15(10-16)11-24-21(29)30-9-4-3-8-28-13-25-17-18(23)26-20(22)27-19(17)28;1-26(2)14-7-5-13(6-8-14)11-22-19(28)29-10-4-3-9-27-12-23-15-16(21)24-18(20)25-17(15)27;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)31-18(20,21)22;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(20)23-16(19)24-15(13)25/h5,8-9,12,15-16H,1-4,6-7,10-11,13-14H2,(H,26,31)(H2,25,28,29);5-7,12,14-15H,3-4,8-11,13H2,1-2H3,(H,25,30)(H2,24,27,28);5-8,14H,1-4,9-13H2,(H,24,30)(H2,23,26,27);5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-8,12H,3-4,9-11H2,1-2H3,(H,22,28)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27);3-6,10H,1-2,7-9H2,(H,21,26)(H2,20,23,24)
• InChIKey: IRQGNEJNOSTCOG-UHFFFAOYSA-N
• XLogP: 29.43
• TPSA: 916.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 63
• Rotatable Bonds: 72
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3557.77
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 158785584) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)CCOc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CC(C)COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)COc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CN(C)c1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(N2CCCC2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OC(F)(F)F)c1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OCC2CCCC2)c1.

What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is IRQGNEJNOSTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3.C22H29ClN6O3.C21H26ClN7O2.2C21H27ClN6O3.C19H24ClN7O2.C18H18ClF3N6O3.C17H18Cl2N6O2/c24-22-28-20(25)19-21(29-22)30(15-27-19)10-3-4-11-32-23(31)26-13-17-8-5-9-18(12-17)33-14-16-6-1-2-7-16;1-15(2)8-11-31-17-7-5-6-16(12-17)13-25-22(30)32-10-4-3-9-29-14-26-18-19(24)27-21(23)28-20(18)29;22-20-26-18(23)17-19(27-20)29(14-25-17)11-3-4-12-31-21(30)24-13-15-5-7-16(8-6-15)28-9-1-2-10-28;1-14(2)12-31-16-7-5-15(6-8-16)11-24-21(29)30-10-4-3-9-28-13-25-17-18(23)26-20(22)27-19(17)28;1-14(2)12-31-16-7-5-6-15(10-16)11-24-21(29)30-9-4-3-8-28-13-25-17-18(23)26-20(22)27-19(17)28;1-26(2)14-7-5-13(6-8-14)11-22-19(28)29-10-4-3-9-27-12-23-15-16(21)24-18(20)25-17(15)27;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)31-18(20,21)22;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(20)23-16(19)24-15(13)25/h5,8-9,12,15-16H,1-4,6-7,10-11,13-14H2,(H,26,31)(H2,25,28,29);5-7,12,14-15H,3-4,8-11,13H2,1-2H3,(H,25,30)(H2,24,27,28);5-8,14H,1-4,9-13H2,(H,24,30)(H2,23,26,27);5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-8,12H,3-4,9-11H2,1-2H3,(H,22,28)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27);3-6,10H,1-2,7-9H2,(H,21,26)(H2,20,23,24).

What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 3557.77 g/mol, XLogP of 29.43, 72 rotatable bonds, 16 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 158785584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).