6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine

C86H73F7N34O3S4 — CID 157406004

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.FC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.c1ccc2[nH]c(CNc3nc(Nc4cnccn4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/2C22H19F3N8OS.C21H19FN8OS.C21H16N10S/c23-22(24,25)13-1-2-15-16(9-13)29-17(28-15)10-26-19-18-20(33(12-27-18)14-3-8-35-11-14)31-21(30-19)32-4-6-34-7-5-32;23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32;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;1-2-4-15-14(3-1)26-17(27-15)10-24-19-18-20(31(12-25-18)13-5-8-32-11-13)30-21(29-19)28-16-9-22-6-7-23-16/h1-3,8-9,11-12H,4-7,10H2,(H,28,29)(H,26,30,31);1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-9,11-12H,10H2,(H,26,27)(H2,23,24,28,29,30)
InChIKeyBNSKCZWUECXFKA-UHFFFAOYSA-N
MW1892.02 g/mol
LogP15.68
Rot. Bonds21

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (PubChem CID 157406004) has the molecular formula C86H73F7N34O3S4 and a molecular weight of 1892.02 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
PubChem CID157406004
Molecular FormulaC86H73F7N34O3S4
Molecular Weight1892.02 g/mol
Exact Mass1890.54
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.FC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.c1ccc2[nH]c(CNc3nc(Nc4cnccn4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/2C22H19F3N8OS.C21H19FN8OS.C21H16N10S/c23-22(24,25)13-1-2-15-16(9-13)29-17(28-15)10-26-19-18-20(33(12-27-18)14-3-8-35-11-14)31-21(30-19)32-4-6-34-7-5-32;23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32;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;1-2-4-15-14(3-1)26-17(27-15)10-24-19-18-20(31(12-25-18)13-5-8-32-11-13)30-21(29-19)28-16-9-22-6-7-23-16/h1-3,8-9,11-12H,4-7,10H2,(H,28,29)(H,26,30,31);1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-9,11-12H,10H2,(H,26,27)(H2,23,24,28,29,30)
InChIKeyBNSKCZWUECXFKA-UHFFFAOYSA-N
XLogP15.68
TPSA412.46 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.02
LogP ≤ 515.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (CID 157406004) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine is FC(F)(F)c1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.FC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.c1ccc2[nH]c(CNc3nc(Nc4cnccn4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The InChIKey is BNSKCZWUECXFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19F3N8OS.C21H19FN8OS.C21H16N10S/c23-22(24,25)13-1-2-15-16(9-13)29-17(28-15)10-26-19-18-20(33(12-27-18)14-3-8-35-11-14)31-21(30-19)32-4-6-34-7-5-32;23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32;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;1-2-4-15-14(3-1)26-17(27-15)10-24-19-18-20(31(12-25-18)13-5-8-32-11-13)30-21(29-19)28-16-9-22-6-7-23-16/h1-3,8-9,11-12H,4-7,10H2,(H,28,29)(H,26,30,31);1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31);1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28);1-9,11-12H,10H2,(H,26,27)(H2,23,24,28,29,30).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine has a molecular weight of 1892.02 g/mol, XLogP of 15.68, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine;N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2-morpholin-4-yl-9-thiophen-3-yl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine is sourced from PubChem (CID 157406004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).