4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C16H20N8O2S — CID 151093664

IUPAC4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1
InChIInChI=1S/C16H20N8O2S/c1-3-27(25,26)23-10-14(11-23)24-8-12(6-19-24)15-4-5-17-16(21-15)20-13-7-18-22(2)9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20,21)
InChIKeyMMQVDQHZBNMSEF-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.02
Rot. Bonds6

About 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 151093664) has the molecular formula C16H20N8O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID151093664
Molecular FormulaC16H20N8O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1
InChIInChI=1S/C16H20N8O2S/c1-3-27(25,26)23-10-14(11-23)24-8-12(6-19-24)15-4-5-17-16(21-15)20-13-7-18-22(2)9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20,21)
InChIKeyMMQVDQHZBNMSEF-UHFFFAOYSA-N
XLogP1.02
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-methylpyrazol-4-yl)-4-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 150212359
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 150528640
1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 151991771
N-(1-methylpyrazol-4-yl)-4-(1-pyrrolidin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 150455915
4-(1-methylpyrazol-4-yl)-N-phenylpyrimidin-2-amine
CID 104609504
N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 150067603
2-acetyloxyacetic acid;2-hydroxy-1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;[2-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl] acetate;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 167567643
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154940246
4-(2-hydrazinyl-4-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118209525
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
4-(6-amino-5-fluoro-3-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151424564
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 151093664) is 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is CCS(=O)(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1.
What is the InChIKey of 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is MMQVDQHZBNMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2S/c1-3-27(25,26)23-10-14(11-23)24-8-12(6-19-24)15-4-5-17-16(21-15)20-13-7-18-22(2)9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,20,21).
What are the key properties of 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 388.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 151093664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).