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

C33H35FN8O3 — CID 66612075

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

4-[5-(1-aminoethyl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66612075) has the molecular formula C33H35FN8O3 and a molecular weight of 610.69 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-2-[(5-fluoro-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-(1-aminoethyl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 66612075
• Molecular Formula: C33H35FN8O3
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.28
• IUPAC Name: 4-[5-(1-aminoethyl)-2-[(5-fluoro-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(C(C)N)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
• InChI: InChI=1S/C33H35FN8O3/c1-20(35)24-14-28(30(36-16-24)40-25-15-29(34)32(45-5)37-17-25)31-38-21(2)39-33(41-31)42(18-22-6-10-26(43-3)11-7-22)19-23-8-12-27(44-4)13-9-23/h6-17,20H,18-19,35H2,1-5H3,(H,36,40)
• InChIKey: GZFSKSQJHBRQEL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 133.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-2-[(5-fluoro-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-(1-aminoethyl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66612075) is 4-[5-(1-aminoethyl)-2-[(5-fluoro-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-(1-aminoethyl)-2-[(5-fluoro-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-(1-aminoethyl)-2-[(5-fluoro-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(C(C)N)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.

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

The InChIKey is GZFSKSQJHBRQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-20(35)24-14-28(30(36-16-24)40-25-15-29(34)32(45-5)37-17-25)31-38-21(2)39-33(41-31)42(18-22-6-10-26(43-3)11-7-22)19-23-8-12-27(44-4)13-9-23/h6-17,20H,18-19,35H2,1-5H3,(H,36,40).

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

4-[5-(1-aminoethyl)-2-[(5-fluoro-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 610.69 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-aminoethyl)-2-[(5-fluoro-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 66612075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).