1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea

C36H33FN14O6S2 — CID 146618585

About 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea

1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea (PubChem CID 146618585) has the molecular formula C36H33FN14O6S2 and a molecular weight of 840.88 g/mol. Its IUPAC name is 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea
• PubChem CID: 146618585
• Molecular Formula: C36H33FN14O6S2
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.21
• IUPAC Name: 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea
• SMILES: Cc1cc(C)nc(S(N)(=O)=NC(=O)Nc2c(-c3cnc(C4Cc5c4ncc(-c4ccncc4F)c5NC(=O)N=S(N)(=O)c4nc(C)cc(C)n4)o3)cnc3c2COC3)n1
• InChI: InChI=1S/C36H33FN14O6S2/c1-16-7-17(2)45-35(44-16)58(38,54)50-33(52)48-30-21-9-22(29(21)42-10-23(30)20-5-6-40-12-26(20)37)32-43-13-28(57-32)24-11-41-27-15-56-14-25(27)31(24)49-34(53)51-59(39,55)36-46-18(3)8-19(4)47-36/h5-8,10-13,22H,9,14-15H2,1-4H3,(H3,38,42,48,50,52,54)(H3,39,41,49,51,53,55)
• InChIKey: DTIUEZAQEVZFIL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 294.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea?

The IUPAC name of 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea (CID 146618585) is 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea.

What is the SMILES notation for 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea?

The canonical SMILES for 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea is Cc1cc(C)nc(S(N)(=O)=NC(=O)Nc2c(-c3cnc(C4Cc5c4ncc(-c4ccncc4F)c5NC(=O)N=S(N)(=O)c4nc(C)cc(C)n4)o3)cnc3c2COC3)n1.

What is the InChIKey of 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea?

The InChIKey is DTIUEZAQEVZFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN14O6S2/c1-16-7-17(2)45-35(44-16)58(38,54)50-33(52)48-30-21-9-22(29(21)42-10-23(30)20-5-6-40-12-26(20)37)32-43-13-28(57-32)24-11-41-27-15-56-14-25(27)31(24)49-34(53)51-59(39,55)36-46-18(3)8-19(4)47-36/h5-8,10-13,22H,9,14-15H2,1-4H3,(H3,38,42,48,50,52,54)(H3,39,41,49,51,53,55).

What are the key properties of 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea?

1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea has a molecular weight of 840.88 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]-3-[8-[5-[4-[[amino-(4,6-dimethylpyrimidin-2-yl)-oxo-λ6-sulfanylidene]carbamoylamino]-5,7-dihydrofuro[3,4-b]pyridin-3-yl]-1,3-oxazol-2-yl]-4-(3-fluoro-4-pyridinyl)-2-azabicyclo[4.2.0]octa-1,3,5-trien-5-yl]urea is sourced from PubChem (CID 146618585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).