N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

C16H23N7O2S — CID 118649761

IUPACN-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C16H23N7O2S/c1-21(12-8-17-9-12)26(24,25)23-7-6-22(10-16(23)3-4-16)15-13-2-5-18-14(13)19-11-20-15/h2,5,11-12,17H,3-4,6-10H2,1H3,(H,18,19,20)
InChIKeyYFERPDDHNCYXOF-UHFFFAOYSA-N
MW377.47 g/mol
LogP-0.24
Rot. Bonds4

About N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 118649761) has the molecular formula C16H23N7O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID118649761
Molecular FormulaC16H23N7O2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC NameN-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C16H23N7O2S/c1-21(12-8-17-9-12)26(24,25)23-7-6-22(10-16(23)3-4-16)15-13-2-5-18-14(13)19-11-20-15/h2,5,11-12,17H,3-4,6-10H2,1H3,(H,18,19,20)
InChIKeyYFERPDDHNCYXOF-UHFFFAOYSA-N
XLogP-0.24
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-[(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
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
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
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-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
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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of 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) is N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CN(C1CNC1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is YFERPDDHNCYXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2S/c1-21(12-8-17-9-12)26(24,25)23-7-6-22(10-16(23)3-4-16)15-13-2-5-18-14(13)19-11-20-15/h2,5,11-12,17H,3-4,6-10H2,1H3,(H,18,19,20).
What are the key properties of N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 377.47 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 118649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).