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

C36H40FN9O3 — CID 66599941

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66599941) has the molecular formula C36H40FN9O3 and a molecular weight of 665.77 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66599941
• Molecular Formula: C36H40FN9O3
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.32
• IUPAC Name: 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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(-c3cc(CN4CCNCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C36H40FN9O3/c1-24-41-34(44-36(42-24)46(22-25-5-9-29(47-2)10-6-25)23-26-7-11-30(48-3)12-8-26)31-17-27(21-45-15-13-38-14-16-45)19-39-33(31)43-28-18-32(37)35(49-4)40-20-28/h5-12,17-20,38H,13-16,21-23H2,1-4H3,(H,39,43)
• InChIKey: YMBJYDTXBYGUHD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 122.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66599941) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-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(-c3cc(CN4CCNCC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

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

The InChIKey is YMBJYDTXBYGUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN9O3/c1-24-41-34(44-36(42-24)46(22-25-5-9-29(47-2)10-6-25)23-26-7-11-30(48-3)12-8-26)31-17-27(21-45-15-13-38-14-16-45)19-39-33(31)43-28-18-32(37)35(49-4)40-20-28/h5-12,17-20,38H,13-16,21-23H2,1-4H3,(H,39,43).

What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-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]-5-(piperazin-1-ylmethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 665.77 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(piperazin-1-ylmethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66599941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).