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

C22H26F3N9O3S — CID 59548423

IUPAC4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H26F3N9O3S/c1-13-29-20(32-21(26)30-13)16-10-14(11-28-19(16)31-15-4-5-17(37-2)27-12-15)18(22(23,24)25)33-6-8-34(9-7-33)38(3,35)36/h4-5,10-12,18H,6-9H2,1-3H3,(H,28,31)(H2,26,29,30,32)
InChIKeyVWOOKQFDWZZBQH-UHFFFAOYSA-N
MW553.57 g/mol
LogP2.15
Rot. Bonds7

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

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548423) has the molecular formula C22H26F3N9O3S and a molecular weight of 553.57 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548423
Molecular FormulaC22H26F3N9O3S
Molecular Weight553.57 g/mol
Exact Mass553.18
IUPAC Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H26F3N9O3S/c1-13-29-20(32-21(26)30-13)16-10-14(11-28-19(16)31-15-4-5-17(37-2)27-12-15)18(22(23,24)25)33-6-8-34(9-7-33)38(3,35)36/h4-5,10-12,18H,6-9H2,1-3H3,(H,28,31)(H2,26,29,30,32)
InChIKeyVWOOKQFDWZZBQH-UHFFFAOYSA-N
XLogP2.15
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548423) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(C(N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is VWOOKQFDWZZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N9O3S/c1-13-29-20(32-21(26)30-13)16-10-14(11-28-19(16)31-15-4-5-17(37-2)27-12-15)18(22(23,24)25)33-6-8-34(9-7-33)38(3,35)36/h4-5,10-12,18H,6-9H2,1-3H3,(H,28,31)(H2,26,29,30,32).
What are the key properties of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 553.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).