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

C21H26FN9O3S — CID 59548390

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C21H26FN9O3S/c1-13-26-19(29-21(23)27-13)16-8-14(12-30-4-6-31(7-5-30)35(3,32)33)10-24-18(16)28-15-9-17(22)20(34-2)25-11-15/h8-11H,4-7,12H2,1-3H3,(H,24,28)(H2,23,26,27,29)
InChIKeyHUIOREQGDCWTAK-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.19
Rot. Bonds7

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

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548390) has the molecular formula C21H26FN9O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548390
Molecular FormulaC21H26FN9O3S
Molecular Weight503.56 g/mol
Exact Mass503.19
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C21H26FN9O3S/c1-13-26-19(29-21(23)27-13)16-8-14(12-30-4-6-31(7-5-30)35(3,32)33)10-24-18(16)28-15-9-17(22)20(34-2)25-11-15/h8-11H,4-7,12H2,1-3H3,(H,24,28)(H2,23,26,27,29)
InChIKeyHUIOREQGDCWTAK-UHFFFAOYSA-N
XLogP1.19
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548390) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-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-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc(CN3CCN(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-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is HUIOREQGDCWTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN9O3S/c1-13-26-19(29-21(23)27-13)16-8-14(12-30-4-6-31(7-5-30)35(3,32)33)10-24-18(16)28-15-9-17(22)20(34-2)25-11-15/h8-11H,4-7,12H2,1-3H3,(H,24,28)(H2,23,26,27,29).
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 503.56 g/mol, XLogP of 1.19, 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-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).