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

C40H41N7O5S — CID 66611946

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

N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611946) has the molecular formula C40H41N7O5S and a molecular weight of 731.88 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66611946
• Molecular Formula: C40H41N7O5S
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.29
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(S(C)(=O)=O)cc4)cnc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C40H41N7O5S/c1-26(30-11-18-35(19-12-30)53(6,48)49)31-21-36(38(42-22-31)45-32-13-20-37(52-5)41-23-32)39-43-27(2)44-40(46-39)47(24-28-7-14-33(50-3)15-8-28)25-29-9-16-34(51-4)17-10-29/h7-23,26H,24-25H2,1-6H3,(H,42,45)
• InChIKey: XURDZYBTAVOUIT-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 141.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611946) is N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

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

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)c4ccc(S(C)(=O)=O)cc4)cnc3Nc3ccc(OC)nc3)n2)cc1.

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

The InChIKey is XURDZYBTAVOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N7O5S/c1-26(30-11-18-35(19-12-30)53(6,48)49)31-21-36(38(42-22-31)45-32-13-20-37(52-5)41-23-32)39-43-27(2)44-40(46-39)47(24-28-7-14-33(50-3)15-8-28)25-29-9-16-34(51-4)17-10-29/h7-23,26H,24-25H2,1-6H3,(H,42,45).

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

N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 731.88 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66611946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).