N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine

C86H89N35O8S3 — CID 158669368

IUPACN-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Nc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Nc1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C24H24N8O3S.2C21H21N9OS.C20H23N9O3/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;22-14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-32-11-13)28-21(27-19)29-5-7-31-8-6-29;1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30);1-3,8-9,11-12H,4-7,10,22H2,(H,25,26)(H,23,27,28);1-4,9,11-12H,5-8,10,22H2,(H,25,26)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyIDTKRYWFLBEBCL-UHFFFAOYSA-N
MW1837.10 g/mol
LogP11.59
Rot. Bonds23

About N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine

N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 158669368) has the molecular formula C86H89N35O8S3 and a molecular weight of 1837.10 g/mol. Its IUPAC name is N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID158669368
Molecular FormulaC86H89N35O8S3
Molecular Weight1837.10 g/mol
Exact Mass1835.68
IUPAC NameN-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Nc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Nc1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C24H24N8O3S.2C21H21N9OS.C20H23N9O3/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;22-14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-32-11-13)28-21(27-19)29-5-7-31-8-6-29;1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30);1-3,8-9,11-12H,4-7,10,22H2,(H,25,26)(H,23,27,28);1-4,9,11-12H,5-8,10,22H2,(H,25,26)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyIDTKRYWFLBEBCL-UHFFFAOYSA-N
XLogP11.59
TPSA508.60 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds23
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.10
LogP ≤ 511.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 45100427
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-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 159156206
2-(1,3-benzothiazol-2-yl)-8-methylidene-2,7-diazaspiro[4.5]decan-6-one;8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one;8-methylidene-2-(4-nitrophenyl)-2,7-diazaspiro[4.5]decan-6-one;8-methylidene-2-([1,3]thiazolo[4,5-b]pyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one;methyl 2-(8-methylidene-6-oxo-2,7-diazaspiro[4.5]decan-2-yl)-1H-benzimidazole-4-carboxylate;methyl 6-(8-methylidene-6-oxo-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carboxylate
CID 159454089
N-(1H-benzimidazol-2-ylmethyl)-2-pyrrolidin-1-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid;2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
CID 159834590
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 160868061
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
CID 161763403

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine (CID 158669368) is N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3nc4c([N+](=O)[O-])cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Nc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.Nc1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is IDTKRYWFLBEBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3S.2C21H21N9OS.C20H23N9O3/c1-2-35-23(33)16-4-3-5-17-19(16)28-18(27-17)12-25-21-20-22(32(14-26-20)15-6-11-36-13-15)30-24(29-21)31-7-9-34-10-8-31;22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29;22-14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-32-11-13)28-21(27-19)29-5-7-31-8-6-29;1-12(2)28-11-22-17-18(25-20(26-19(17)28)27-6-8-32-9-7-27)21-10-15-23-13-4-3-5-14(29(30)31)16(13)24-15/h3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30);1-3,8-9,11-12H,4-7,10,22H2,(H,25,26)(H,23,27,28);1-4,9,11-12H,5-8,10,22H2,(H,25,26)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,23,24)(H,21,25,26).
What are the key properties of N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine?
N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 1837.10 g/mol, XLogP of 11.59, 23 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(6-amino-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 158669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).