N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide

C23H28N6O4S — CID 66653949

IUPACN-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)cc1
InChIInChI=1S/C23H28N6O4S/c1-33-13-10-27-34(31,32)18-4-2-17(3-5-18)22(30)29-12-11-28(14-23(15-29)7-8-23)21-19-6-9-24-20(19)25-16-26-21/h2-6,9,16,27H,7-8,10-15H2,1H3,(H,24,25,26)
InChIKeyIHYVAEUHRDMBQJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.63
Rot. Bonds7

About N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide

N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide (PubChem CID 66653949) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
PubChem CID66653949
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC NameN-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)cc1
InChIInChI=1S/C23H28N6O4S/c1-33-13-10-27-34(31,32)18-4-2-17(3-5-18)22(30)29-12-11-28(14-23(15-29)7-8-23)21-19-6-9-24-20(19)25-16-26-21/h2-6,9,16,27H,7-8,10-15H2,1H3,(H,24,25,26)
InChIKeyIHYVAEUHRDMBQJ-UHFFFAOYSA-N
XLogP1.63
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide (CID 66653949) is N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The InChIKey is IHYVAEUHRDMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-33-13-10-27-34(31,32)18-4-2-17(3-5-18)22(30)29-12-11-28(14-23(15-29)7-8-23)21-19-6-9-24-20(19)25-16-26-21/h2-6,9,16,27H,7-8,10-15H2,1H3,(H,24,25,26).
What are the key properties of N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide has a molecular weight of 484.58 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide is sourced from PubChem (CID 66653949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).