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

C35H33N7O3 — CID 66612209

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

3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine (PubChem CID 66612209) has the molecular formula C35H33N7O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine
• PubChem CID: 66612209
• Molecular Formula: C35H33N7O3
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.26
• IUPAC Name: 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc4ccccc4nc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C35H33N7O3/c1-23-37-33(30-19-26-7-5-6-8-31(26)40-34(30)39-27-13-18-32(45-4)36-20-27)41-35(38-23)42(21-24-9-14-28(43-2)15-10-24)22-25-11-16-29(44-3)17-12-25/h5-20H,21-22H2,1-4H3,(H,39,40)
• InChIKey: BEYRWZRETOHRNV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine (CID 66612209) is 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine.

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

The canonical SMILES for 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc4ccccc4nc3Nc3ccc(OC)nc3)n2)cc1.

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

The InChIKey is BEYRWZRETOHRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O3/c1-23-37-33(30-19-26-7-5-6-8-31(26)40-34(30)39-27-13-18-32(45-4)36-20-27)41-35(38-23)42(21-24-9-14-28(43-2)15-10-24)22-25-11-16-29(44-3)17-12-25/h5-20H,21-22H2,1-4H3,(H,39,40).

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

3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine has a molecular weight of 599.70 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(6-methoxy-3-pyridinyl)quinolin-2-amine is sourced from PubChem (CID 66612209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).