5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide

C21H24N6O3S — CID 135302790

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H24N6O3S/c22-31(29,30)15-3-1-14(2-4-15)11-24-20(28)17-6-10-27(12-21(17)7-8-21)19-16-5-9-23-18(16)25-13-26-19/h1-5,9,13,17H,6-8,10-12H2,(H,24,28)(H2,22,29,30)(H,23,25,26)
InChIKeyKTBFJLZIJOXJIJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.53
Rot. Bonds5

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide

5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302790) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302790
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H24N6O3S/c22-31(29,30)15-3-1-14(2-4-15)11-24-20(28)17-6-10-27(12-21(17)7-8-21)19-16-5-9-23-18(16)25-13-26-19/h1-5,9,13,17H,6-8,10-12H2,(H,24,28)(H2,22,29,30)(H,23,25,26)
InChIKeyKTBFJLZIJOXJIJ-UHFFFAOYSA-N
XLogP1.53
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide (CID 135302790) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is KTBFJLZIJOXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c22-31(29,30)15-3-1-14(2-4-15)11-24-20(28)17-6-10-27(12-21(17)7-8-21)19-16-5-9-23-18(16)25-13-26-19/h1-5,9,13,17H,6-8,10-12H2,(H,24,28)(H2,22,29,30)(H,23,25,26).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide?
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).