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

C31H30ClN7O3 — CID 66611967

About 4-[5-chloro-2-[(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-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611967) has the molecular formula C31H30ClN7O3 and a molecular weight of 584.08 g/mol. Its IUPAC name is 4-[5-chloro-2-[(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-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66611967
• Molecular Formula: C31H30ClN7O3
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.21
• IUPAC Name: 4-[5-chloro-2-[(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)cnc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C31H30ClN7O3/c1-20-35-30(27-15-23(32)16-34-29(27)37-24-9-14-28(42-4)33-17-24)38-31(36-20)39(18-21-5-10-25(40-2)11-6-21)19-22-7-12-26(41-3)13-8-22/h5-17H,18-19H2,1-4H3,(H,34,37)
• InChIKey: VQQKUBZWFVNUPH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(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-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611967) is 4-[5-chloro-2-[(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-[(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-[(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)cnc3Nc3ccc(OC)nc3)n2)cc1.

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

The InChIKey is VQQKUBZWFVNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3/c1-20-35-30(27-15-23(32)16-34-29(27)37-24-9-14-28(42-4)33-17-24)38-31(36-20)39(18-21-5-10-25(40-2)11-6-21)19-22-7-12-26(41-3)13-8-22/h5-17H,18-19H2,1-4H3,(H,34,37).

What are the key properties of 4-[5-chloro-2-[(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-[(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 584.08 g/mol, XLogP of 6.27, 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-[(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 66611967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).