N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine

C64H61Cl2FN26O3S — CID 160987642

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C22H22FN9O.C21H20ClN9S.C21H19ClN8O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29);1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28)
InChIKeyTUENNJKNNKWADE-UHFFFAOYSA-N
MW1364.34 g/mol
LogP9.60
Rot. Bonds15

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (PubChem CID 160987642) has the molecular formula C64H61Cl2FN26O3S and a molecular weight of 1364.34 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
PubChem CID160987642
Molecular FormulaC64H61Cl2FN26O3S
Molecular Weight1364.34 g/mol
Exact Mass1362.45
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C22H22FN9O.C21H20ClN9S.C21H19ClN8O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29);1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28)
InChIKeyTUENNJKNNKWADE-UHFFFAOYSA-N
XLogP9.60
TPSA313.43 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.34
LogP ≤ 59.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
CID 157942682
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-piperazin-1-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 157401473
6-N-(1H-benzimidazol-2-ylmethyl)-2-N,2-N-bis(prop-2-enyl)-9-thiophen-3-ylpurine-2,6-diamine;6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(1R)-1-phenylethyl]-9-thiophen-3-ylpurine-2,6-diamine;9-(4-fluorophenyl)-2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]purin-6-amine;9-(furan-3-yl)-2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]purin-6-amine
CID 158217052
N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine
CID 158915751
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;N-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 160658948

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (CID 160987642) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine is CN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The InChIKey is TUENNJKNNKWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O.C21H20ClN9S.C21H19ClN8O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29);1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine has a molecular weight of 1364.34 g/mol, XLogP of 9.60, 15 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 160987642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).