8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide

C22H31N7O3S — CID 121267576

IUPAC8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide
SMILESCN(C(=O)CCCCCCCC#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H31N7O3S/c1-27(19(30)8-6-4-2-3-5-7-12-23)33(31,32)29-15-14-28(16-22(29)10-11-22)21-18-9-13-24-20(18)25-17-26-21/h9,13,17H,2-8,10-11,14-16H2,1H3,(H,24,25,26)
InChIKeyOIYZEBAPAKIZAK-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.57
Rot. Bonds10

About 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide

8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide (PubChem CID 121267576) has the molecular formula C22H31N7O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide.

Molecular Properties

Compound Name8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide
PubChem CID121267576
Molecular FormulaC22H31N7O3S
Molecular Weight473.60 g/mol
Exact Mass473.22
IUPAC Name8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide
SMILESCN(C(=O)CCCCCCCC#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H31N7O3S/c1-27(19(30)8-6-4-2-3-5-7-12-23)33(31,32)29-15-14-28(16-22(29)10-11-22)21-18-9-13-24-20(18)25-17-26-21/h9,13,17H,2-8,10-11,14-16H2,1H3,(H,24,25,26)
InChIKeyOIYZEBAPAKIZAK-UHFFFAOYSA-N
XLogP2.57
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide with MolForge

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Related Compounds

N-(5-cyanopentyl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 121267556
N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649761
N-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649772
3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid
CID 121267541
N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649779
N-[(4-tert-butylcyclohexyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57410946
N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57410453
N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411536
N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649778
N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411877
N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]acetamide
CID 118649794
N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649789

Frequently Asked Questions

What is the IUPAC name of 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide?
The IUPAC name of 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide (CID 121267576) is 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide.
What is the SMILES notation for 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide?
The canonical SMILES for 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide is CN(C(=O)CCCCCCCC#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide?
The InChIKey is OIYZEBAPAKIZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3S/c1-27(19(30)8-6-4-2-3-5-7-12-23)33(31,32)29-15-14-28(16-22(29)10-11-22)21-18-9-13-24-20(18)25-17-26-21/h9,13,17H,2-8,10-11,14-16H2,1H3,(H,24,25,26).
What are the key properties of 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide?
8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide has a molecular weight of 473.60 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-N-methyl-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]octanamide is sourced from PubChem (CID 121267576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).