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

C20H23N7O2S2 — CID 90114314

IUPAC5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C20H23N7O2S2/c1-13-3-4-18(30-13)31(28,29)25-15-5-7-27(8-6-15)20-16-9-17(14-10-23-26(2)11-14)24-19(16)21-12-22-20/h3-4,9-12,15,25H,5-8H2,1-2H3,(H,21,22,24)
InChIKeyCSAWOBYLQMZYDW-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.68
Rot. Bonds5

About 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide

5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 90114314) has the molecular formula C20H23N7O2S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID90114314
Molecular FormulaC20H23N7O2S2
Molecular Weight457.59 g/mol
Exact Mass457.14
IUPAC Name5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C20H23N7O2S2/c1-13-3-4-18(30-13)31(28,29)25-15-5-7-27(8-6-15)20-16-9-17(14-10-23-26(2)11-14)24-19(16)21-12-22-20/h3-4,9-12,15,25H,5-8H2,1-2H3,(H,21,22,24)
InChIKeyCSAWOBYLQMZYDW-UHFFFAOYSA-N
XLogP2.68
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (CID 90114314) is 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1.
What is the InChIKey of 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is CSAWOBYLQMZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S2/c1-13-3-4-18(30-13)31(28,29)25-15-5-7-27(8-6-15)20-16-9-17(14-10-23-26(2)11-14)24-19(16)21-12-22-20/h3-4,9-12,15,25H,5-8H2,1-2H3,(H,21,22,24).
What are the key properties of 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 457.59 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 90114314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).