1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C16H19N5O — CID 123219802

IUPAC1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C=C)c23)C1
InChIInChI=1S/C16H19N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,18,19,20)
InChIKeyYWHPIDJYBGCKJF-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.19
Rot. Bonds4

About 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 123219802) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID123219802
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C=C)c23)C1
InChIInChI=1S/C16H19N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,18,19,20)
InChIKeyYWHPIDJYBGCKJF-UHFFFAOYSA-N
XLogP2.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
3-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115903
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 118115661
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343654
1-[(3R)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-ol
CID 118146240
N-[4-amino-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-5-yl]-N-(4-fluorophenyl)formamide
CID 141486974
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 123219802) is 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C=C)c23)C1.
What is the InChIKey of 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YWHPIDJYBGCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-3-11-8-17-15-14(11)16(19-10-18-15)20-12-6-5-7-21(9-12)13(22)4-2/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,18,19,20).
What are the key properties of 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 297.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123219802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).