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

C22H28N8O2S — CID 67392001

IUPAC2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C22H28N8O2S/c1-16(2)33(31,32)29-9-4-18(5-10-29)28-13-22(14-28,6-7-23)30-12-17(11-27-30)20-19-3-8-24-21(19)26-15-25-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyUMMXSJIRXBRCLD-UHFFFAOYSA-N
MW468.59 g/mol
LogP1.95
Rot. Bonds6

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

2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67392001) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[1-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67392001
Molecular FormulaC22H28N8O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Name2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C22H28N8O2S/c1-16(2)33(31,32)29-9-4-18(5-10-29)28-13-22(14-28,6-7-23)30-12-17(11-27-30)20-19-3-8-24-21(19)26-15-25-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyUMMXSJIRXBRCLD-UHFFFAOYSA-N
XLogP1.95
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67392001) is 2-[1-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)S(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UMMXSJIRXBRCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-16(2)33(31,32)29-9-4-18(5-10-29)28-13-22(14-28,6-7-23)30-12-17(11-27-30)20-19-3-8-24-21(19)26-15-25-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 468.59 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67392001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).