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

C48H46F2N16O4S — CID 159156206

IUPACN-[(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
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Cc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C24H22F2N8O.C24H24N8O3S/c1-14-3-2-4-15(11-14)34-13-28-21-22(31-24(32-23(21)34)33-7-9-35-10-8-33)27-12-18-29-17-6-5-16(25)19(26)20(17)30-18;1-2-35-23(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/h2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H,27,31,32);3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyKJXPVQZWWANTHZ-UHFFFAOYSA-N
MW981.07 g/mol
LogP7.11
Rot. Bonds12

About 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

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 (PubChem CID 159156206) has the molecular formula C48H46F2N16O4S and a molecular weight of 981.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159156206
Molecular FormulaC48H46F2N16O4S
Molecular Weight981.07 g/mol
Exact Mass980.36
IUPAC NameN-[(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
SMILESCCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Cc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C24H22F2N8O.C24H24N8O3S/c1-14-3-2-4-15(11-14)34-13-28-21-22(31-24(32-23(21)34)33-7-9-35-10-8-33)27-12-18-29-17-6-5-16(25)19(26)20(17)30-18;1-2-35-23(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/h2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H,27,31,32);3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyKJXPVQZWWANTHZ-UHFFFAOYSA-N
XLogP7.11
TPSA219.86 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.07
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 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 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
ethyl 2-[[[9-(3,5-difluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 53245500
ethyl 2-[[[9-(4-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 53245503
ethyl 2-[[[9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 53245504
ethyl 2-[[[9-(2-fluorophenyl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 53245511
2-[[(2-morpholin-4-yl-9-thiophen-3-ylpurin-6-yl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
CID 45382281
ethyl 2-[[(6-ethyl-5-morpholin-4-yl-3-thiophen-3-yl-2,7-dihydro-1H-imidazo[4,5-b]azepin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxylate
CID 123210997
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
1-O-tert-butyl 5-O-methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1,5-dicarboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
CID 157546397
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-(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
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
CID 159885567

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Cc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 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?
The InChIKey is KJXPVQZWWANTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O.C24H24N8O3S/c1-14-3-2-4-15(11-14)34-13-28-21-22(31-24(32-23(21)34)33-7-9-35-10-8-33)27-12-18-29-17-6-5-16(25)19(26)20(17)30-18;1-2-35-23(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/h2-6,11,13H,7-10,12H2,1H3,(H,29,30)(H,27,31,32);3-6,11,13-14H,2,7-10,12H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of 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?
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 has a molecular weight of 981.07 g/mol, XLogP of 7.11, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159156206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).