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

C23H23N7O2S2 — CID 90115057

IUPACN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5cc6ccccc6s5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H23N7O2S2/c1-29-13-16(12-26-29)19-11-18-22(27-19)24-14-25-23(18)30-8-6-17(7-9-30)28-34(31,32)21-10-15-4-2-3-5-20(15)33-21/h2-5,10-14,17,28H,6-9H2,1H3,(H,24,25,27)
InChIKeyUMEUUFQGIQECRI-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.52
Rot. Bonds5

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

N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 90115057) has the molecular formula C23H23N7O2S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide
PubChem CID90115057
Molecular FormulaC23H23N7O2S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC NameN-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide
SMILESCn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5cc6ccccc6s5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H23N7O2S2/c1-29-13-16(12-26-29)19-11-18-22(27-19)24-14-25-23(18)30-8-6-17(7-9-30)28-34(31,32)21-10-15-4-2-3-5-20(15)33-21/h2-5,10-14,17,28H,6-9H2,1H3,(H,24,25,27)
InChIKeyUMEUUFQGIQECRI-UHFFFAOYSA-N
XLogP3.52
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide (CID 90115057) is N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide is Cn1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5cc6ccccc6s5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is UMEUUFQGIQECRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S2/c1-29-13-16(12-26-29)19-11-18-22(27-19)24-14-25-23(18)30-8-6-17(7-9-30)28-34(31,32)21-10-15-4-2-3-5-20(15)33-21/h2-5,10-14,17,28H,6-9H2,1H3,(H,24,25,27).
What are the key properties of N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide?
N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 493.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 90115057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).