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

C19H26N6O5S2 — CID 118649794

IUPACN-[(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
SMILESCC(=O)N(CC1CCS(=O)(=O)C1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H26N6O5S2/c1-14(26)24(10-15-3-9-31(27,28)11-15)32(29,30)25-8-7-23(12-19(25)4-5-19)18-16-2-6-20-17(16)21-13-22-18/h2,6,13,15H,3-5,7-12H2,1H3,(H,20,21,22)
InChIKeyDHMPPRROPJJEQZ-UHFFFAOYSA-N
MW482.59 g/mol
LogP0.14
Rot. Bonds5

About 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

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 (PubChem CID 118649794) has the molecular formula C19H26N6O5S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118649794
Molecular FormulaC19H26N6O5S2
Molecular Weight482.59 g/mol
Exact Mass482.14
IUPAC NameN-[(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
SMILESCC(=O)N(CC1CCS(=O)(=O)C1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H26N6O5S2/c1-14(26)24(10-15-3-9-31(27,28)11-15)32(29,30)25-8-7-23(12-19(25)4-5-19)18-16-2-6-20-17(16)21-13-22-18/h2,6,13,15H,3-5,7-12H2,1H3,(H,20,21,22)
InChIKeyDHMPPRROPJJEQZ-UHFFFAOYSA-N
XLogP0.14
TPSA136.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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-(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-[(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-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411294
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
2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide
CID 123793070
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-[[(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
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
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-(5-cyanopentyl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 121267556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(CC1CCS(=O)(=O)C1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 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?
The InChIKey is DHMPPRROPJJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S2/c1-14(26)24(10-15-3-9-31(27,28)11-15)32(29,30)25-8-7-23(12-19(25)4-5-19)18-16-2-6-20-17(16)21-13-22-18/h2,6,13,15H,3-5,7-12H2,1H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 482.59 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118649794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).