1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone

C19H20N6O3S — CID 121284888

IUPAC1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(Nc2cc(S(C)(=O)=O)nc(C)n2)cc1Nc1cccnc1C
InChIInChI=1S/C19H20N6O3S/c1-11-15(6-5-7-20-11)24-16-8-17(21-10-14(16)12(2)26)25-18-9-19(29(4,27)28)23-13(3)22-18/h5-10H,1-4H3,(H2,21,22,23,24,25)
InChIKeyUJFBSHUKPQIOLH-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.98
Rot. Bonds6

About 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone

1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone (PubChem CID 121284888) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone
PubChem CID121284888
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(Nc2cc(S(C)(=O)=O)nc(C)n2)cc1Nc1cccnc1C
InChIInChI=1S/C19H20N6O3S/c1-11-15(6-5-7-20-11)24-16-8-17(21-10-14(16)12(2)26)25-18-9-19(29(4,27)28)23-13(3)22-18/h5-10H,1-4H3,(H2,21,22,23,24,25)
InChIKeyUJFBSHUKPQIOLH-UHFFFAOYSA-N
XLogP2.98
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone (CID 121284888) is 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone is CC(=O)c1cnc(Nc2cc(S(C)(=O)=O)nc(C)n2)cc1Nc1cccnc1C.
What is the InChIKey of 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone?
The InChIKey is UJFBSHUKPQIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-11-15(6-5-7-20-11)24-16-8-17(21-10-14(16)12(2)26)25-18-9-19(29(4,27)28)23-13(3)22-18/h5-10H,1-4H3,(H2,21,22,23,24,25).
What are the key properties of 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone?
1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone has a molecular weight of 412.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-methyl-6-methylsulfonylpyrimidin-4-yl)amino]-4-[(2-methyl-3-pyridinyl)amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 121284888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).