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

C25H28FN9O2S — CID 59548193

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

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine (PubChem CID 59548193) has the molecular formula C25H28FN9O2S and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine.

Molecular Properties

• Compound Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine
• PubChem CID: 59548193
• Molecular Formula: C25H28FN9O2S
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine
• SMILES: Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)c3cccnc3c2)n1
• InChI: InChI=1S/C25H28FN9O2S/c1-15(34-7-9-35(10-8-34)38(3,36)37)17-11-20(24-30-16(2)31-25(27)33-24)23(29-14-17)32-18-12-21(26)19-5-4-6-28-22(19)13-18/h4-6,11-15H,7-10H2,1-3H3,(H,29,32)(H2,27,30,31,33)/t15-/m1/s1
• InChIKey: PSGYXUGPTHQQNE-OAHLLOKOSA-N
• XLogP: 2.89
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine (CID 59548193) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine.

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

The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine is Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)c3cccnc3c2)n1.

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

The InChIKey is PSGYXUGPTHQQNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28FN9O2S/c1-15(34-7-9-35(10-8-34)38(3,36)37)17-11-20(24-30-16(2)31-25(27)33-24)23(29-14-17)32-18-12-21(26)19-5-4-6-28-22(19)13-18/h4-6,11-15H,7-10H2,1-3H3,(H,29,32)(H2,27,30,31,33)/t15-/m1/s1.

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

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine has a molecular weight of 537.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoroquinolin-7-amine is sourced from PubChem (CID 59548193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).