4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C23H30FN9O3S — CID 59548236

About 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548236) has the molecular formula C23H30FN9O3S and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 59548236
• Molecular Formula: C23H30FN9O3S
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.22
• IUPAC Name: 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
• InChI: InChI=1S/C23H30FN9O3S/c1-14-28-20(31-22(25)29-14)17-10-15(23(2,3)32-6-8-33(9-7-32)37(5,34)35)12-26-19(17)30-16-11-18(24)21(36-4)27-13-16/h10-13H,6-9H2,1-5H3,(H,26,30)(H2,25,28,29,31)
• InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 152.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548236) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F.

What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

The InChIKey is DZRQGNOLDZNGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN9O3S/c1-14-28-20(31-22(25)29-14)17-10-15(23(2,3)32-6-8-33(9-7-32)37(5,34)35)12-26-19(17)30-16-11-18(24)21(36-4)27-13-16/h10-13H,6-9H2,1-5H3,(H,26,30)(H2,25,28,29,31).

What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 531.62 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).