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

C21H25N7O2S2 — CID 90001370

IUPAC5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25)
InChIKeyPCNXFOUZRCOZFZ-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.93
Rot. Bonds6

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

5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 90001370) has the molecular formula C21H25N7O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-ethyl-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-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID90001370
Molecular FormulaC21H25N7O2S2
Molecular Weight471.61 g/mol
Exact Mass471.15
IUPAC Name5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1
InChIInChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25)
InChIKeyPCNXFOUZRCOZFZ-UHFFFAOYSA-N
XLogP2.93
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-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-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (CID 90001370) is 5-ethyl-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-ethyl-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-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)NC2CCN(c3ncnc4[nH]c(-c5cnn(C)c5)cc34)CC2)s1.
What is the InChIKey of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is PCNXFOUZRCOZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S2/c1-3-16-4-5-19(31-16)32(29,30)26-15-6-8-28(9-7-15)21-17-10-18(14-11-24-27(2)12-14)25-20(17)22-13-23-21/h4-5,10-13,15,26H,3,6-9H2,1-2H3,(H,22,23,25).
What are the key properties of 5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
5-ethyl-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 471.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-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 90001370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).