4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C36H33FN8O3 — CID 66611960

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611960) has the molecular formula C36H33FN8O3 and a molecular weight of 644.71 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66611960
• Molecular Formula: C36H33FN8O3
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.27
• IUPAC Name: 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3ccc(-c4ccncc4)nc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C36H33FN8O3/c1-23-40-33(30-13-14-32(26-15-17-38-18-16-26)43-34(30)42-27-19-31(37)35(48-4)39-20-27)44-36(41-23)45(21-24-5-9-28(46-2)10-6-24)22-25-7-11-29(47-3)12-8-25/h5-20H,21-22H2,1-4H3,(H,42,43)
• InChIKey: BESVHHZMJAFPSL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611960) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3ccc(-c4ccncc4)nc3Nc3cnc(OC)c(F)c3)n2)cc1.

What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The InChIKey is BESVHHZMJAFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O3/c1-23-40-33(30-13-14-32(26-15-17-38-18-16-26)43-34(30)42-27-19-31(37)35(48-4)39-20-27)44-36(41-23)45(21-24-5-9-28(46-2)10-6-24)22-25-7-11-29(47-3)12-8-25/h5-20H,21-22H2,1-4H3,(H,42,43).

What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 644.71 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-6-pyridin-4-yl-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).