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

C33H31FN8O3 — CID 66788949

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

3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine (PubChem CID 66788949) has the molecular formula C33H31FN8O3 and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine
• PubChem CID: 66788949
• Molecular Formula: C33H31FN8O3
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.25
• IUPAC Name: 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3c(Nc4cnc(OC)c(F)c4)nc4ccccn34)n2)cc1
• InChI: InChI=1S/C33H31FN8O3/c1-21-36-30(29-31(39-28-7-5-6-16-42(28)29)38-24-17-27(34)32(45-4)35-18-24)40-33(37-21)41(19-22-8-12-25(43-2)13-9-22)20-23-10-14-26(44-3)15-11-23/h5-18,38H,19-20H2,1-4H3
• InChIKey: LPPNKMDNMPLKHU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine?

The IUPAC name of 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine (CID 66788949) is 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine.

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

The canonical SMILES for 3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3c(Nc4cnc(OC)c(F)c4)nc4ccccn34)n2)cc1.

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

The InChIKey is LPPNKMDNMPLKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O3/c1-21-36-30(29-31(39-28-7-5-6-16-42(28)29)38-24-17-27(34)32(45-4)35-18-24)40-33(37-21)41(19-22-8-12-25(43-2)13-9-22)20-23-10-14-26(44-3)15-11-23/h5-18,38H,19-20H2,1-4H3.

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

3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-N-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine has a molecular weight of 606.66 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-(5-fluoro-6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 66788949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).