N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine

C41H44FN9O4S — CID 66611413

About N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine

N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine (PubChem CID 66611413) has the molecular formula C41H44FN9O4S and a molecular weight of 777.93 g/mol. Its IUPAC name is N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine.

Molecular Properties

• Compound Name: N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine
• PubChem CID: 66611413
• Molecular Formula: C41H44FN9O4S
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.32
• IUPAC Name: N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3cc(F)c4cccnc4c3)n2)cc1
• InChI: InChI=1S/C41H44FN9O4S/c1-27(49-17-19-51(20-18-49)56(5,52)53)31-21-36(39(44-24-31)47-32-22-37(42)35-7-6-16-43-38(35)23-32)40-45-28(2)46-41(48-40)50(25-29-8-12-33(54-3)13-9-29)26-30-10-14-34(55-4)15-11-30/h6-16,21-24,27H,17-20,25-26H2,1-5H3,(H,44,47)
• InChIKey: BXWBMZKXWQKBAS-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 138.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine?

The IUPAC name of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine (CID 66611413) is N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine.

What is the SMILES notation for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine?

The canonical SMILES for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)N4CCN(S(C)(=O)=O)CC4)cnc3Nc3cc(F)c4cccnc4c3)n2)cc1.

What is the InChIKey of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine?

The InChIKey is BXWBMZKXWQKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN9O4S/c1-27(49-17-19-51(20-18-49)56(5,52)53)31-21-36(39(44-24-31)47-32-22-37(42)35-7-6-16-43-38(35)23-32)40-45-28(2)46-41(48-40)50(25-29-8-12-33(54-3)13-9-29)26-30-10-14-34(55-4)15-11-30/h6-16,21-24,27H,17-20,25-26H2,1-5H3,(H,44,47).

What are the key properties of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine?

N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine has a molecular weight of 777.93 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine is sourced from PubChem (CID 66611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).