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

C31H29ClFN7O3 — CID 66611193

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

4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611193) has the molecular formula C31H29ClFN7O3 and a molecular weight of 602.07 g/mol. Its IUPAC name is 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66611193
• Molecular Formula: C31H29ClFN7O3
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.20
• IUPAC Name: 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-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(Cl)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C31H29ClFN7O3/c1-19-36-29(26-13-22(32)15-34-28(26)38-23-14-27(33)30(43-4)35-16-23)39-31(37-19)40(17-20-5-9-24(41-2)10-6-20)18-21-7-11-25(42-3)12-8-21/h5-16H,17-18H2,1-4H3,(H,34,38)
• InChIKey: VJSRKWSMOQFYQK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611193) is 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

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

The canonical SMILES for 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-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(Cl)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

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

The InChIKey is VJSRKWSMOQFYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O3/c1-19-36-29(26-13-22(32)15-34-28(26)38-23-14-27(33)30(43-4)35-16-23)39-31(37-19)40(17-20-5-9-24(41-2)10-6-20)18-21-7-11-25(42-3)12-8-21/h5-16H,17-18H2,1-4H3,(H,34,38).

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

4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 602.07 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66611193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).