2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol

C36H36F4N14O4 — CID 91497914

About 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol

2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol (PubChem CID 91497914) has the molecular formula C36H36F4N14O4 and a molecular weight of 804.77 g/mol. Its IUPAC name is 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol.

Molecular Properties

• Compound Name: 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol
• PubChem CID: 91497914
• Molecular Formula: C36H36F4N14O4
• Molecular Weight: 804.77 g/mol
• Exact Mass: 804.30
• IUPAC Name: 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol
• SMILES: COc1ncc(Nc2ncc(C(CO)CC(C)(O)c3cnc(Nc4cnc(OC)c(C(F)(F)F)c4)c(-c4nc(C)nc(N)n4)c3)cc2-c2nc(C)nc(N)n2)cc1F
• InChI: InChI=1S/C36H36F4N14O4/c1-16-47-29(53-33(41)49-16)23-6-18(11-43-27(23)52-22-9-26(37)32(58-5)46-14-22)19(15-55)10-35(3,56)20-7-24(30-48-17(2)50-34(42)54-30)28(44-12-20)51-21-8-25(36(38,39)40)31(57-4)45-13-21/h6-9,11-14,19,55-56H,10,15H2,1-5H3,(H,43,52)(H,44,51)(H2,41,47,49,53)(H2,42,48,50,54)
• InChIKey: AMHPMQIMGZZWCL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 263.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol?

The IUPAC name of 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol (CID 91497914) is 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol.

What is the SMILES notation for 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol?

The canonical SMILES for 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol is COc1ncc(Nc2ncc(C(CO)CC(C)(O)c3cnc(Nc4cnc(OC)c(C(F)(F)F)c4)c(-c4nc(C)nc(N)n4)c3)cc2-c2nc(C)nc(N)n2)cc1F.

What is the InChIKey of 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol?

The InChIKey is AMHPMQIMGZZWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N14O4/c1-16-47-29(53-33(41)49-16)23-6-18(11-43-27(23)52-22-9-26(37)32(58-5)46-14-22)19(15-55)10-35(3,56)20-7-24(30-48-17(2)50-34(42)54-30)28(44-12-20)51-21-8-25(36(38,39)40)31(57-4)45-13-21/h6-9,11-14,19,55-56H,10,15H2,1-5H3,(H,43,52)(H,44,51)(H2,41,47,49,53)(H2,42,48,50,54).

What are the key properties of 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol?

2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol has a molecular weight of 804.77 g/mol, XLogP of 4.79, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-4-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]pentane-1,4-diol is sourced from PubChem (CID 91497914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).