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

C32H28F2N6O4 — CID 66610918

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

4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66610918) has the molecular formula C32H28F2N6O4 and a molecular weight of 598.61 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66610918
• Molecular Formula: C32H28F2N6O4
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)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(-c3cccnc3Nc3ccc4c(c3)OC(F)(F)O4)n2)cc1
• InChI: InChI=1S/C32H28F2N6O4/c1-20-36-30(26-5-4-16-35-29(26)38-23-10-15-27-28(17-23)44-32(33,34)43-27)39-31(37-20)40(18-21-6-11-24(41-2)12-7-21)19-22-8-13-25(42-3)14-9-22/h4-17H,18-19H2,1-3H3,(H,35,38)
• InChIKey: LKZYZXDMIVKXAX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66610918) is 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

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

The canonical SMILES for 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)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(-c3cccnc3Nc3ccc4c(c3)OC(F)(F)O4)n2)cc1.

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

The InChIKey is LKZYZXDMIVKXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O4/c1-20-36-30(26-5-4-16-35-29(26)38-23-10-15-27-28(17-23)44-32(33,34)43-27)39-31(37-20)40(18-21-6-11-24(41-2)12-7-21)19-22-8-13-25(42-3)14-9-22/h4-17H,18-19H2,1-3H3,(H,35,38).

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

4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 598.61 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66610918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).