2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide

C19H22N6O3S — CID 123234997

IUPAC2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1cc(Nc2ncc(C)c(-c3cccc(S(C)(=O)=O)c3)n2)cn1
InChIInChI=1S/C19H22N6O3S/c1-4-16(18(20)26)25-11-14(10-22-25)23-19-21-9-12(2)17(24-19)13-6-5-7-15(8-13)29(3,27)28/h5-11,16H,4H2,1-3H3,(H2,20,26)(H,21,23,24)
InChIKeyXBJCKHUBXPMIKQ-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.23
Rot. Bonds7

About 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide

2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide (PubChem CID 123234997) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide
PubChem CID123234997
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1cc(Nc2ncc(C)c(-c3cccc(S(C)(=O)=O)c3)n2)cn1
InChIInChI=1S/C19H22N6O3S/c1-4-16(18(20)26)25-11-14(10-22-25)23-19-21-9-12(2)17(24-19)13-6-5-7-15(8-13)29(3,27)28/h5-11,16H,4H2,1-3H3,(H2,20,26)(H,21,23,24)
InChIKeyXBJCKHUBXPMIKQ-UHFFFAOYSA-N
XLogP2.23
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-(3-methylsulfonylphenyl)-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141335863
3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 171472779
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
4-(4-ethoxy-3-methylphenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 164844612
N,N-dimethyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzenesulfonamide
CID 69093140
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 154930800
(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
CID 175795980
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide?
The IUPAC name of 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide (CID 123234997) is 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide.
What is the SMILES notation for 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide?
The canonical SMILES for 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide is CCC(C(N)=O)n1cc(Nc2ncc(C)c(-c3cccc(S(C)(=O)=O)c3)n2)cn1.
What is the InChIKey of 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide?
The InChIKey is XBJCKHUBXPMIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-4-16(18(20)26)25-11-14(10-22-25)23-19-21-9-12(2)17(24-19)13-6-5-7-15(8-13)29(3,27)28/h5-11,16H,4H2,1-3H3,(H2,20,26)(H,21,23,24).
What are the key properties of 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide?
2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide has a molecular weight of 414.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-4-(3-methylsulfonylphenyl)pyrimidin-2-yl]amino]pyrazol-1-yl]butanamide is sourced from PubChem (CID 123234997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).