4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C22H27N9O2S — CID 71205900

IUPAC4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(S(=O)(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cn1C
InChIInChI=1S/C22H27N9O2S/c1-15-27-20(13-28(15)2)34(32,33)30-7-4-17(5-8-30)29-11-18(12-29)31-10-16(9-26-31)21-19-3-6-23-22(19)25-14-24-21/h3,6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,24,25)
InChIKeySWIULBBOXZQLSD-UHFFFAOYSA-N
MW481.59 g/mol
LogP1.57
Rot. Bonds5

About 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 71205900) has the molecular formula C22H27N9O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID71205900
Molecular FormulaC22H27N9O2S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(S(=O)(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cn1C
InChIInChI=1S/C22H27N9O2S/c1-15-27-20(13-28(15)2)34(32,33)30-7-4-17(5-8-30)29-11-18(12-29)31-10-16(9-26-31)21-19-3-6-23-22(19)25-14-24-21/h3,6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,24,25)
InChIKeySWIULBBOXZQLSD-UHFFFAOYSA-N
XLogP1.57
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 71205900) is 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1nc(S(=O)(=O)N2CCC(N3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cn1C.
What is the InChIKey of 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SWIULBBOXZQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2S/c1-15-27-20(13-28(15)2)34(32,33)30-7-4-17(5-8-30)29-11-18(12-29)31-10-16(9-26-31)21-19-3-6-23-22(19)25-14-24-21/h3,6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 481.59 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 71205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).