2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile

C18H21N7O3S — CID 178181145

IUPAC2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
SMILESCOc1nn(C2(CC#N)CN(S(=O)(=O)C(C)C)C2)cc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C18H21N7O3S/c1-12(2)29(26,27)24-9-18(10-24,5-6-19)25-8-14(17(23-25)28-3)15-13-4-7-20-16(13)22-11-21-15/h4,7-8,11-12H,5,9-10H2,1-3H3,(H,20,21,22)
InChIKeyVQBHEYPMHFGMRU-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.49
Rot. Bonds6

About 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile

2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 178181145) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
PubChem CID178181145
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
SMILESCOc1nn(C2(CC#N)CN(S(=O)(=O)C(C)C)C2)cc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C18H21N7O3S/c1-12(2)29(26,27)24-9-18(10-24,5-6-19)25-8-14(17(23-25)28-3)15-13-4-7-20-16(13)22-11-21-15/h4,7-8,11-12H,5,9-10H2,1-3H3,(H,20,21,22)
InChIKeyVQBHEYPMHFGMRU-UHFFFAOYSA-N
XLogP1.49
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
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-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
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-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
CID 178181139
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693692
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-(S-cyclopropyl-N-ethylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 152844277
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744
2-[1-ethyl-3-[6-propan-2-yloxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile;methanol
CID 144891197

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile (CID 178181145) is 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile is COc1nn(C2(CC#N)CN(S(=O)(=O)C(C)C)C2)cc1-c1ncnc2[nH]ccc12.
What is the InChIKey of 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is VQBHEYPMHFGMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-12(2)29(26,27)24-9-18(10-24,5-6-19)25-8-14(17(23-25)28-3)15-13-4-7-20-16(13)22-11-21-15/h4,7-8,11-12H,5,9-10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 415.48 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 178181145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).