3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal

C16H21N5O3S — CID 87192192

IUPAC3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal
SMILESCS(=O)(=O)C(CC=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C16H21N5O3S/c1-25(23,24)13(3-9-22)21-8-7-20(10-16(21)4-5-16)15-12-2-6-17-14(12)18-11-19-15/h2,6,9,11,13H,3-5,7-8,10H2,1H3,(H,17,18,19)
InChIKeyKGAARJCUVLBRRB-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.57
Rot. Bonds5

About 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal

3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal (PubChem CID 87192192) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal.

Molecular Properties

Compound Name3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal
PubChem CID87192192
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal
SMILESCS(=O)(=O)C(CC=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C16H21N5O3S/c1-25(23,24)13(3-9-22)21-8-7-20(10-16(21)4-5-16)15-12-2-6-17-14(12)18-11-19-15/h2,6,9,11,13H,3-5,7-8,10H2,1H3,(H,17,18,19)
InChIKeyKGAARJCUVLBRRB-UHFFFAOYSA-N
XLogP0.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid
CID 121267541
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
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
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
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-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-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123464932
N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123666463
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal?
The IUPAC name of 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal (CID 87192192) is 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal.
What is the SMILES notation for 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal?
The canonical SMILES for 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal is CS(=O)(=O)C(CC=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal?
The InChIKey is KGAARJCUVLBRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-25(23,24)13(3-9-22)21-8-7-20(10-16(21)4-5-16)15-12-2-6-17-14(12)18-11-19-15/h2,6,9,11,13H,3-5,7-8,10H2,1H3,(H,17,18,19).
What are the key properties of 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal?
3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal has a molecular weight of 363.44 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propanal is sourced from PubChem (CID 87192192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).