methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane

C37H41N11O5S2 — CID 142518066

About methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane

methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane (PubChem CID 142518066) has the molecular formula C37H41N11O5S2 and a molecular weight of 783.94 g/mol. Its IUPAC name is methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane
• PubChem CID: 142518066
• Molecular Formula: C37H41N11O5S2
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.27
• IUPAC Name: methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane
• SMILES: C=C1COCCN1c1cc(N=S(C)(=O)Cc2ccc3c(c2)nc(C)n3-c2nc(N=[S@](C)(=O)C3=COC3)cc(N3CCOC[C@H]3C)n2)nc(-c2cccnc2)n1
• InChI: InChI=1S/C37H41N11O5S2/c1-24-19-51-13-11-46(24)34-16-32(40-36(42-34)28-7-6-10-38-18-28)44-54(4,49)23-27-8-9-31-30(15-27)39-26(3)48(31)37-41-33(45-55(5,50)29-21-53-22-29)17-35(43-37)47-12-14-52-20-25(47)2/h6-10,15-18,21,25H,1,11-14,19-20,22-23H2,2-5H3/t25-,54?,55-/m1/s1
• InChIKey: CMPARGSLISWGLL-TXEWUZRWSA-N
• XLogP: 5.08
• TPSA: 175.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane?

The IUPAC name of methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane (CID 142518066) is methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane.

What is the SMILES notation for methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane?

The canonical SMILES for methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane is C=C1COCCN1c1cc(N=S(C)(=O)Cc2ccc3c(c2)nc(C)n3-c2nc(N=[S@](C)(=O)C3=COC3)cc(N3CCOC[C@H]3C)n2)nc(-c2cccnc2)n1.

What is the InChIKey of methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane?

The InChIKey is CMPARGSLISWGLL-TXEWUZRWSA-N. The full InChI is InChI=1S/C37H41N11O5S2/c1-24-19-51-13-11-46(24)34-16-32(40-36(42-34)28-7-6-10-38-18-28)44-54(4,49)23-27-8-9-31-30(15-27)39-26(3)48(31)37-41-33(45-55(5,50)29-21-53-22-29)17-35(43-37)47-12-14-52-20-25(47)2/h6-10,15-18,21,25H,1,11-14,19-20,22-23H2,2-5H3/t25-,54?,55-/m1/s1.

What are the key properties of methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane?

methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane has a molecular weight of 783.94 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[6-(3-methylidenemorpholin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]imino-[[2-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(2H-oxet-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]benzimidazol-5-yl]methyl]-oxo-λ6-sulfane is sourced from PubChem (CID 142518066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).