1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C19H22N6O3S — CID 155279378

IUPAC1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2cc(C)n(C)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C19H22N6O3S/c1-5-15(26)13-11-21-17(23-18-9-12(2)25(3)24-18)10-14(13)22-19-16(29(4,27)28)7-6-8-20-19/h6-11H,5H2,1-4H3,(H2,20,21,22,23,24)
InChIKeySMGYOOAIBGTOKR-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.00
Rot. Bonds7

About 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 155279378) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID155279378
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2cc(C)n(C)n2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C19H22N6O3S/c1-5-15(26)13-11-21-17(23-18-9-12(2)25(3)24-18)10-14(13)22-19-16(29(4,27)28)7-6-8-20-19/h6-11H,5H2,1-4H3,(H2,20,21,22,23,24)
InChIKeySMGYOOAIBGTOKR-UHFFFAOYSA-N
XLogP3.00
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 155279378) is 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cc(C)n(C)n2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is SMGYOOAIBGTOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-5-15(26)13-11-21-17(23-18-9-12(2)25(3)24-18)10-14(13)22-19-16(29(4,27)28)7-6-8-20-19/h6-11H,5H2,1-4H3,(H2,20,21,22,23,24).
What are the key properties of 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 414.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1,5-dimethylpyrazol-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 155279378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).