[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol

C59H69FN16O7S3 — CID 139494292

IUPAC[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)Cc2cccc3c2nc(CF)n3-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(=O)Cc3ccc4c(c3)nc(CO)n4-c3cc(N4CCOC[C@H]4C)cc(N=S(C)(C)=O)n3)n2)nc(-n2c(N)nc3ccccc32)c1
InChIInChI=1S/C59H69FN16O7S3/c1-37-32-81-20-17-71(37)42-24-50(68-84(4,5)78)64-53(27-42)74-48-16-15-40(23-46(48)62-57(74)31-77)35-85(6,79)69-51-25-43(72-18-21-82-33-38(72)2)28-54(65-51)75-49-14-10-11-41(58(49)67-56(75)30-60)36-86(7,80)70-52-26-44(73-19-22-83-34-39(73)3)29-55(66-52)76-47-13-9-8-12-45(47)63-59(76)61/h8-16,23-29,37-39,77H,17-22,30-36H2,1-7H3,(H2,61,63)/t37-,38-,39-,85?,86?/m1/s1
InChIKeyJTFQNFQDFCYICJ-JJZOIUJQSA-N
MW1229.50 g/mol
LogP8.33
Rot. Bonds15

About [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol

[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol (PubChem CID 139494292) has the molecular formula C59H69FN16O7S3 and a molecular weight of 1229.50 g/mol. Its IUPAC name is [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol
PubChem CID139494292
Molecular FormulaC59H69FN16O7S3
Molecular Weight1229.50 g/mol
Exact Mass1228.47
IUPAC Name[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)Cc2cccc3c2nc(CF)n3-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(=O)Cc3ccc4c(c3)nc(CO)n4-c3cc(N4CCOC[C@H]4C)cc(N=S(C)(C)=O)n3)n2)nc(-n2c(N)nc3ccccc32)c1
InChIInChI=1S/C59H69FN16O7S3/c1-37-32-81-20-17-71(37)42-24-50(68-84(4,5)78)64-53(27-42)74-48-16-15-40(23-46(48)62-57(74)31-77)35-85(6,79)69-51-25-43(72-18-21-82-33-38(72)2)28-54(65-51)75-49-14-10-11-41(58(49)67-56(75)30-60)36-86(7,80)70-52-26-44(73-19-22-83-34-39(73)3)29-55(66-52)76-47-13-9-8-12-45(47)63-59(76)61/h8-16,23-29,37-39,77H,17-22,30-36H2,1-7H3,(H2,61,63)/t37-,38-,39-,85?,86?/m1/s1
InChIKeyJTFQNFQDFCYICJ-JJZOIUJQSA-N
XLogP8.33
TPSA264.08 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.50
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol?
The IUPAC name of [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol (CID 139494292) is [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol.
What is the SMILES notation for [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol?
The canonical SMILES for [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol is C[C@@H]1COCCN1c1cc(N=S(C)(=O)Cc2cccc3c2nc(CF)n3-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(=O)Cc3ccc4c(c3)nc(CO)n4-c3cc(N4CCOC[C@H]4C)cc(N=S(C)(C)=O)n3)n2)nc(-n2c(N)nc3ccccc32)c1.
What is the InChIKey of [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol?
The InChIKey is JTFQNFQDFCYICJ-JJZOIUJQSA-N. The full InChI is InChI=1S/C59H69FN16O7S3/c1-37-32-81-20-17-71(37)42-24-50(68-84(4,5)78)64-53(27-42)74-48-16-15-40(23-46(48)62-57(74)31-77)35-85(6,79)69-51-25-43(72-18-21-82-33-38(72)2)28-54(65-51)75-49-14-10-11-41(58(49)67-56(75)30-60)36-86(7,80)70-52-26-44(73-19-22-83-34-39(73)3)29-55(66-52)76-47-13-9-8-12-45(47)63-59(76)61/h8-16,23-29,37-39,77H,17-22,30-36H2,1-7H3,(H2,61,63)/t37-,38-,39-,85?,86?/m1/s1.
What are the key properties of [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol?
[5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol has a molecular weight of 1229.50 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[N-[6-[4-[[N-[6-(2-aminobenzimidazol-1-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-2-(fluoromethyl)benzimidazol-1-yl]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]-S-methylsulfonimidoyl]methyl]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]benzimidazol-2-yl]methanol is sourced from PubChem (CID 139494292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).