2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C16H19N7O2S — CID 146589107

IUPAC2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESC=CNc1cc(-c2cnn(C3(CC#N)CN(S(=O)(=O)CC)C3)c2)ncn1
InChIInChI=1S/C16H19N7O2S/c1-3-18-15-7-14(19-12-20-15)13-8-21-23(9-13)16(5-6-17)10-22(11-16)26(24,25)4-2/h3,7-9,12H,1,4-5,10-11H2,2H3,(H,18,19,20)
InChIKeyJFQHNMFGMONOGE-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.17
Rot. Bonds7

About 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 146589107) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID146589107
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESC=CNc1cc(-c2cnn(C3(CC#N)CN(S(=O)(=O)CC)C3)c2)ncn1
InChIInChI=1S/C16H19N7O2S/c1-3-18-15-7-14(19-12-20-15)13-8-21-23(9-13)16(5-6-17)10-22(11-16)26(24,25)4-2/h3,7-9,12H,1,4-5,10-11H2,2H3,(H,18,19,20)
InChIKeyJFQHNMFGMONOGE-UHFFFAOYSA-N
XLogP1.17
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 125462124
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 178181152
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
CID 123179436
2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014558
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452
2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
CID 73297103
2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163210881

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 146589107) is 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is C=CNc1cc(-c2cnn(C3(CC#N)CN(S(=O)(=O)CC)C3)c2)ncn1.
What is the InChIKey of 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is JFQHNMFGMONOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-3-18-15-7-14(19-12-20-15)13-8-21-23(9-13)16(5-6-17)10-22(11-16)26(24,25)4-2/h3,7-9,12H,1,4-5,10-11H2,2H3,(H,18,19,20).
What are the key properties of 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 373.44 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(ethenylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 146589107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).