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

C14H17N5O2 — CID 126764270

IUPAC1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H17N5O2/c1-2-12(21)19-6-9(5-10(20)7-19)18-14-11-3-4-15-13(11)16-8-17-14/h2-4,8-10,20H,1,5-7H2,(H2,15,16,17,18)/t9-,10?/m1/s1
InChIKeyLISBXKYLOHKRRT-YHMJZVADSA-N
MW287.32 g/mol
LogP0.52
Rot. Bonds3

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

1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 126764270) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID126764270
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H17N5O2/c1-2-12(21)19-6-9(5-10(20)7-19)18-14-11-3-4-15-13(11)16-8-17-14/h2-4,8-10,20H,1,5-7H2,(H2,15,16,17,18)/t9-,10?/m1/s1
InChIKeyLISBXKYLOHKRRT-YHMJZVADSA-N
XLogP0.52
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
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
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
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-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879
1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 126763758

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (CID 126764270) is 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(O)C[C@@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LISBXKYLOHKRRT-YHMJZVADSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-12(21)19-6-9(5-10(20)7-19)18-14-11-3-4-15-13(11)16-8-17-14/h2-4,8-10,20H,1,5-7H2,(H2,15,16,17,18)/t9-,10?/m1/s1.
What are the key properties of 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 287.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126764270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).