4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

C25H28N6O3S — CID 90115456

IUPAC4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5ccnc(OC)c5)cc34)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-3-17-4-6-20(7-5-17)35(32,33)30-19-9-12-31(13-10-19)25-21-15-22(29-24(21)27-16-28-25)18-8-11-26-23(14-18)34-2/h4-8,11,14-16,19,30H,3,9-10,12-13H2,1-2H3,(H,27,28,29)
InChIKeyQXUREADOESZDSF-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.54
Rot. Bonds7

About 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide

4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90115456) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID90115456
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5ccnc(OC)c5)cc34)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-3-17-4-6-20(7-5-17)35(32,33)30-19-9-12-31(13-10-19)25-21-15-22(29-24(21)27-16-28-25)18-8-11-26-23(14-18)34-2/h4-8,11,14-16,19,30H,3,9-10,12-13H2,1-2H3,(H,27,28,29)
InChIKeyQXUREADOESZDSF-UHFFFAOYSA-N
XLogP3.54
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 90115456) is 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5ccnc(OC)c5)cc34)CC2)cc1.
What is the InChIKey of 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is QXUREADOESZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-17-4-6-20(7-5-17)35(32,33)30-19-9-12-31(13-10-19)25-21-15-22(29-24(21)27-16-28-25)18-8-11-26-23(14-18)34-2/h4-8,11,14-16,19,30H,3,9-10,12-13H2,1-2H3,(H,27,28,29).
What are the key properties of 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90115456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).