1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C16H19N5O — CID 118115469

IUPAC1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC(Nc3ncnc4[nH]ccc34)C1CC2
InChIInChI=1S/C16H19N5O/c1-2-14(22)21-10-3-5-12(13(21)6-4-10)20-16-11-7-8-17-15(11)18-9-19-16/h2,7-10,12-13H,1,3-6H2,(H2,17,18,19,20)
InChIKeyQYIPJSZIRHLIPY-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.08
Rot. Bonds3

About 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 118115469) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID118115469
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC(Nc3ncnc4[nH]ccc34)C1CC2
InChIInChI=1S/C16H19N5O/c1-2-14(22)21-10-3-5-12(13(21)6-4-10)20-16-11-7-8-17-15(11)18-9-19-16/h2,7-10,12-13H,1,3-6H2,(H2,17,18,19,20)
InChIKeyQYIPJSZIRHLIPY-UHFFFAOYSA-N
XLogP2.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 175800495
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
1-[1-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 118115804
[(1R)-1-[(2R,5S)-1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]ethyl] formate
CID 122673999
N-(2-fluorocyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126857850
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 126763758
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 118115469) is 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC(Nc3ncnc4[nH]ccc34)C1CC2.
What is the InChIKey of 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is QYIPJSZIRHLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-14(22)21-10-3-5-12(13(21)6-4-10)20-16-11-7-8-17-15(11)18-9-19-16/h2,7-10,12-13H,1,3-6H2,(H2,17,18,19,20).
What are the key properties of 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 297.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 118115469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).