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

C20H24FN9O2S — CID 59548355

IUPAC4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIInChI=1S/C20H24FN9O2S/c1-13-25-19(28-20(22)26-13)17-7-14(12-29-3-5-30(6-4-29)33(2,31)32)9-24-18(17)27-16-8-15(21)10-23-11-16/h7-11H,3-6,12H2,1-2H3,(H,24,27)(H2,22,25,26,28)
InChIKeyMLKLYQDMHYWKGW-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.18
Rot. Bonds6

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

4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548355) has the molecular formula C20H24FN9O2S and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-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-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548355
Molecular FormulaC20H24FN9O2S
Molecular Weight473.54 g/mol
Exact Mass473.18
IUPAC Name4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIInChI=1S/C20H24FN9O2S/c1-13-25-19(28-20(22)26-13)17-7-14(12-29-3-5-30(6-4-29)33(2,31)32)9-24-18(17)27-16-8-15(21)10-23-11-16/h7-11H,3-6,12H2,1-2H3,(H,24,27)(H2,22,25,26,28)
InChIKeyMLKLYQDMHYWKGW-UHFFFAOYSA-N
XLogP1.18
TPSA143.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-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-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548355) is 4-[2-[(5-fluoro-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-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-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1.
What is the InChIKey of 4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is MLKLYQDMHYWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN9O2S/c1-13-25-19(28-20(22)26-13)17-7-14(12-29-3-5-30(6-4-29)33(2,31)32)9-24-18(17)27-16-8-15(21)10-23-11-16/h7-11H,3-6,12H2,1-2H3,(H,24,27)(H2,22,25,26,28).
What are the key properties of 4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 473.54 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).