4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate

C98H117N33O11S — CID 163969684

IUPAC4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate
SMILESCC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccccc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccoc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(N5CCC5)nc43)cc21.CN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc4c(ccn4S(C)(=O)=O)c3)c2n1
InChIInChI=1S/C27H30N8O2.C25H28N8O3.C24H31N9O2.C22H28N8O4S/c1-18(2)35-17-30-21-11-10-19(14-22(21)35)15-29-27(36)37-13-7-6-12-34-16-31-23-24(28)32-25(33-26(23)34)20-8-4-3-5-9-20;1-16(2)33-15-28-19-6-5-17(11-20(19)33)12-27-25(34)36-9-4-3-8-32-14-29-21-22(26)30-23(31-24(21)32)18-7-10-35-13-18;1-16(2)33-15-27-18-7-6-17(12-19(18)33)13-26-24(34)35-11-4-3-8-32-14-28-20-21(25)29-23(30-22(20)32)31-9-5-10-31;1-28(2)21-26-19(23)18-20(27-21)29(14-25-18)9-4-5-11-34-22(31)24-13-15-6-7-17-16(12-15)8-10-30(17)35(3,32)33/h3-5,8-11,14,16-18H,6-7,12-13,15H2,1-2H3,(H,29,36)(H2,28,32,33);5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3,(H,27,34)(H2,26,30,31);6-7,12,14-16H,3-5,8-11,13H2,1-2H3,(H,26,34)(H2,25,29,30);6-8,10,12,14H,4-5,9,11,13H2,1-3H3,(H,24,31)(H2,23,26,27)
InChIKeySOXLVTLAXGIHDB-UHFFFAOYSA-N
MW1965.30 g/mol
LogP14.22
Rot. Bonds36

About 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate

4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate (PubChem CID 163969684) has the molecular formula C98H117N33O11S and a molecular weight of 1965.30 g/mol. Its IUPAC name is 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate
PubChem CID163969684
Molecular FormulaC98H117N33O11S
Molecular Weight1965.30 g/mol
Exact Mass1963.93
IUPAC Name4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate
SMILESCC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccccc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccoc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(N5CCC5)nc43)cc21.CN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc4c(ccn4S(C)(=O)=O)c3)c2n1
InChIInChI=1S/C27H30N8O2.C25H28N8O3.C24H31N9O2.C22H28N8O4S/c1-18(2)35-17-30-21-11-10-19(14-22(21)35)15-29-27(36)37-13-7-6-12-34-16-31-23-24(28)32-25(33-26(23)34)20-8-4-3-5-9-20;1-16(2)33-15-28-19-6-5-17(11-20(19)33)12-27-25(34)36-9-4-3-8-32-14-29-21-22(26)30-23(31-24(21)32)18-7-10-35-13-18;1-16(2)33-15-27-18-7-6-17(12-19(18)33)13-26-24(34)35-11-4-3-8-32-14-28-20-21(25)29-23(30-22(20)32)31-9-5-10-31;1-28(2)21-26-19(23)18-20(27-21)29(14-25-18)9-4-5-11-34-22(31)24-13-15-6-7-17-16(12-15)8-10-30(17)35(3,32)33/h3-5,8-11,14,16-18H,6-7,12-13,15H2,1-2H3,(H,29,36)(H2,28,32,33);5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3,(H,27,34)(H2,26,30,31);6-7,12,14-16H,3-5,8-11,13H2,1-2H3,(H,26,34)(H2,25,29,30);6-8,10,12,14H,4-5,9,11,13H2,1-3H3,(H,24,31)(H2,23,26,27)
InChIKeySOXLVTLAXGIHDB-UHFFFAOYSA-N
XLogP14.22
TPSA543.95 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds36
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001965.30
LogP ≤ 514.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate?
The IUPAC name of 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate (CID 163969684) is 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate.
What is the SMILES notation for 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate?
The canonical SMILES for 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate is CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccccc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(-c5ccoc5)nc43)cc21.CC(C)n1cnc2ccc(CNC(=O)OCCCCn3cnc4c(N)nc(N5CCC5)nc43)cc21.CN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc4c(ccn4S(C)(=O)=O)c3)c2n1.
What is the InChIKey of 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate?
The InChIKey is SOXLVTLAXGIHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2.C25H28N8O3.C24H31N9O2.C22H28N8O4S/c1-18(2)35-17-30-21-11-10-19(14-22(21)35)15-29-27(36)37-13-7-6-12-34-16-31-23-24(28)32-25(33-26(23)34)20-8-4-3-5-9-20;1-16(2)33-15-28-19-6-5-17(11-20(19)33)12-27-25(34)36-9-4-3-8-32-14-29-21-22(26)30-23(31-24(21)32)18-7-10-35-13-18;1-16(2)33-15-27-18-7-6-17(12-19(18)33)13-26-24(34)35-11-4-3-8-32-14-28-20-21(25)29-23(30-22(20)32)31-9-5-10-31;1-28(2)21-26-19(23)18-20(27-21)29(14-25-18)9-4-5-11-34-22(31)24-13-15-6-7-17-16(12-15)8-10-30(17)35(3,32)33/h3-5,8-11,14,16-18H,6-7,12-13,15H2,1-2H3,(H,29,36)(H2,28,32,33);5-7,10-11,13-16H,3-4,8-9,12H2,1-2H3,(H,27,34)(H2,26,30,31);6-7,12,14-16H,3-5,8-11,13H2,1-2H3,(H,26,34)(H2,25,29,30);6-8,10,12,14H,4-5,9,11,13H2,1-3H3,(H,24,31)(H2,23,26,27).
What are the key properties of 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate?
4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate has a molecular weight of 1965.30 g/mol, XLogP of 14.22, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate is sourced from PubChem (CID 163969684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).