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

C23H27N7O2S — CID 86718053

IUPAC4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1
InChIInChI=1S/C23H27N7O2S/c1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23/h4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27)
InChIKeyCTDNRRVSKCRXLI-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.87
Rot. Bonds6

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

4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 86718053) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
PubChem CID86718053
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1
InChIInChI=1S/C23H27N7O2S/c1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23/h4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27)
InChIKeyCTDNRRVSKCRXLI-UHFFFAOYSA-N
XLogP2.87
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.87
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-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide (CID 86718053) is 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)cc1.
What is the InChIKey of 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is CTDNRRVSKCRXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-3-16-4-6-19(7-5-16)33(31,32)28-18-8-10-30(11-9-18)23-20-12-21(17-13-26-29(2)14-17)27-22(20)24-15-25-23/h4-7,12-15,18,28H,3,8-11H2,1-2H3,(H,24,25,27).
What are the key properties of 4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide?
4-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.87, 6 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-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 86718053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).