1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one

C15H17FN6O — CID 129267860

IUPAC1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
SMILES[H]/N=C/CC(=O)N1CC(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H17FN6O/c16-11-7-22(12(23)1-4-17)15(11)3-6-21(8-15)14-10-2-5-18-13(10)19-9-20-14/h2,4-5,9,11,17H,1,3,6-8H2,(H,18,19,20)/b17-4+
InChIKeyJTMDLMGISKNHDK-HAVNEIBRSA-N
MW316.34 g/mol
LogP1.13
Rot. Bonds3

About 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one

1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one (PubChem CID 129267860) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
PubChem CID129267860
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one
SMILES[H]/N=C/CC(=O)N1CC(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H17FN6O/c16-11-7-22(12(23)1-4-17)15(11)3-6-21(8-15)14-10-2-5-18-13(10)19-9-20-14/h2,4-5,9,11,17H,1,3,6-8H2,(H,18,19,20)/b17-4+
InChIKeyJTMDLMGISKNHDK-HAVNEIBRSA-N
XLogP1.13
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3S,4S)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
CID 50914214
3-[3,3-difluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
CID 50913623
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 148664964
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate
CID 58293368
3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
CID 50913914

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The IUPAC name of 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one (CID 129267860) is 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one.
What is the SMILES notation for 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The canonical SMILES for 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one is [H]/N=C/CC(=O)N1CC(F)C12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
The InChIKey is JTMDLMGISKNHDK-HAVNEIBRSA-N. The full InChI is InChI=1S/C15H17FN6O/c16-11-7-22(12(23)1-4-17)15(11)3-6-21(8-15)14-10-2-5-18-13(10)19-9-20-14/h2,4-5,9,11,17H,1,3,6-8H2,(H,18,19,20)/b17-4+.
What are the key properties of 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one?
1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one has a molecular weight of 316.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-iminopropan-1-one is sourced from PubChem (CID 129267860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).