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

C87H92N32O9S2 — CID 159834590

IUPACN-(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
SMILESCC(C)n1cnc2c(NCc3nc4c(C(=O)O)cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc12.O=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C23H28N8O3.C22H20N8O3S.C21H24N8O3.C21H20N8S/c1-4-34-22(32)15-6-5-7-16-18(15)27-17(26-16)12-24-20-19-21(31(13-25-19)14(2)3)29-23(28-20)30-8-10-33-11-9-30;31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29;1-12(2)29-11-23-17-18(26-21(27-19(17)29)28-6-8-32-9-7-28)22-10-15-24-14-5-3-4-13(20(30)31)16(14)25-15;1-2-6-16-15(5-1)24-17(25-16)11-22-19-18-20(27-21(26-19)28-8-3-4-9-28)29(13-23-18)14-7-10-30-12-14/h5-7,13-14H,4,8-12H2,1-3H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,24,25)(H,30,31)(H,22,26,27);1-2,5-7,10,12-13H,3-4,8-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNNWYLFYWICGNRO-UHFFFAOYSA-N
MW1794.04 g/mol
LogP12.21
Rot. Bonds24

About 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

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 (PubChem CID 159834590) has the molecular formula C87H92N32O9S2 and a molecular weight of 1794.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159834590
Molecular FormulaC87H92N32O9S2
Molecular Weight1794.04 g/mol
Exact Mass1792.72
IUPAC NameN-(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
SMILESCC(C)n1cnc2c(NCc3nc4c(C(=O)O)cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc12.O=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C23H28N8O3.C22H20N8O3S.C21H24N8O3.C21H20N8S/c1-4-34-22(32)15-6-5-7-16-18(15)27-17(26-16)12-24-20-19-21(31(13-25-19)14(2)3)29-23(28-20)30-8-10-33-11-9-30;31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29;1-12(2)29-11-23-17-18(26-21(27-19(17)29)28-6-8-32-9-7-28)22-10-15-24-14-5-3-4-13(20(30)31)16(14)25-15;1-2-6-16-15(5-1)24-17(25-16)11-22-19-18-20(27-21(26-19)28-8-3-4-9-28)29(13-23-18)14-7-10-30-12-14/h5-7,13-14H,4,8-12H2,1-3H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,24,25)(H,30,31)(H,22,26,27);1-2,5-7,10,12-13H,3-4,8-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNNWYLFYWICGNRO-UHFFFAOYSA-N
XLogP12.21
TPSA478.79 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.04
LogP ≤ 512.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 45100427
2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
CID 45382281
Methyl 4-amino-1-[[1-(aminomethyl)pyrrol-3-yl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-[[3-(aminomethyl)pyrrol-1-yl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-[(4-fluorophenyl)methyl]imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(2-phenylethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(pyridin-4-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(pyrrol-1-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 157076656
tert-butyl 4-[4-[[[3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-ethoxycarbonyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid;ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate;8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 157142478
lithium;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid;methane;methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate;4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid;hydroxide
CID 157313628
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
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
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
Methyl 4-amino-1-[2-[4-(aminomethyl)phenyl]ethyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-[[1-(aminomethyl)pyrrol-3-yl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(2-phenylethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(pyridin-4-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(thiophen-2-ylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 167534407
lithium;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid;methyl 4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylate;4-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-8-carboxylic acid;hydroxide
CID 167659372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnc2c(NCc3nc4c(C(=O)O)cccc4[nH]3)nc(N3CCOCC3)nc21.CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc12.O=C(O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.c1ccc2[nH]c(CNc3nc(N4CCCC4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of 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?
The InChIKey is NNWYLFYWICGNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3.C22H20N8O3S.C21H24N8O3.C21H20N8S/c1-4-34-22(32)15-6-5-7-16-18(15)27-17(26-16)12-24-20-19-21(31(13-25-19)14(2)3)29-23(28-20)30-8-10-33-11-9-30;31-21(32)14-2-1-3-15-17(14)26-16(25-15)10-23-19-18-20(30(12-24-18)13-4-9-34-11-13)28-22(27-19)29-5-7-33-8-6-29;1-12(2)29-11-23-17-18(26-21(27-19(17)29)28-6-8-32-9-7-28)22-10-15-24-14-5-3-4-13(20(30)31)16(14)25-15;1-2-6-16-15(5-1)24-17(25-16)11-22-19-18-20(27-21(26-19)28-8-3-4-9-28)29(13-23-18)14-7-10-30-12-14/h5-7,13-14H,4,8-12H2,1-3H3,(H,26,27)(H,24,28,29);1-4,9,11-12H,5-8,10H2,(H,25,26)(H,31,32)(H,23,27,28);3-5,11-12H,6-10H2,1-2H3,(H,24,25)(H,30,31)(H,22,26,27);1-2,5-7,10,12-13H,3-4,8-9,11H2,(H,24,25)(H,22,26,27).
What are the key properties of 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?
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 has a molecular weight of 1794.04 g/mol, XLogP of 12.21, 24 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159834590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).