2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C22H26N8O2S — CID 67391010

IUPAC2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CC3)CC2)C1
InChIInChI=1S/C22H26N8O2S/c23-7-6-22(30-12-16(11-27-30)20-19-3-8-24-21(19)26-15-25-20)13-28(14-22)17-4-9-29(10-5-17)33(31,32)18-1-2-18/h3,8,11-12,15,17-18H,1-2,4-6,9-10,13-14H2,(H,24,25,26)
InChIKeyYBLNSIVEOFFIIM-UHFFFAOYSA-N
MW466.57 g/mol
LogP1.70
Rot. Bonds6

About 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391010) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391010
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CC3)CC2)C1
InChIInChI=1S/C22H26N8O2S/c23-7-6-22(30-12-16(11-27-30)20-19-3-8-24-21(19)26-15-25-20)13-28(14-22)17-4-9-29(10-5-17)33(31,32)18-1-2-18/h3,8,11-12,15,17-18H,1-2,4-6,9-10,13-14H2,(H,24,25,26)
InChIKeyYBLNSIVEOFFIIM-UHFFFAOYSA-N
XLogP1.70
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391010) is 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)C3CC3)CC2)C1.
What is the InChIKey of 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YBLNSIVEOFFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c23-7-6-22(30-12-16(11-27-30)20-19-3-8-24-21(19)26-15-25-20)13-28(14-22)17-4-9-29(10-5-17)33(31,32)18-1-2-18/h3,8,11-12,15,17-18H,1-2,4-6,9-10,13-14H2,(H,24,25,26).
What are the key properties of 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 466.57 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).