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

C19H19FN6O — CID 118116579

IUPAC1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(-c4cncc(F)c4)c23)C1
InChIInChI=1S/C19H19FN6O/c1-2-16(27)26-5-3-4-14(10-26)25-19-17-15(9-22-18(17)23-11-24-19)12-6-13(20)8-21-7-12/h2,6-9,11,14H,1,3-5,10H2,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyRINPJDSCBLZVBS-CQSZACIVSA-N
MW366.40 g/mol
LogP2.75
Rot. Bonds4

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

1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118116579) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID118116579
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(-c4cncc(F)c4)c23)C1
InChIInChI=1S/C19H19FN6O/c1-2-16(27)26-5-3-4-14(10-26)25-19-17-15(9-22-18(17)23-11-24-19)12-6-13(20)8-21-7-12/h2,6-9,11,14H,1,3-5,10H2,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyRINPJDSCBLZVBS-CQSZACIVSA-N
XLogP2.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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

CID 59422203
CID 59422203
CID 25061501
CID 25061501
CID 117918742
CID 117918742
CID 58525066
CID 58525066
CID 135283800
CID 135283800
CID 57598054
CID 57598054
CID 156596354
CID 156596354
CID 162366980
CID 162366980
CID 46838190
CID 46838190
CID 49818717
CID 49818717
CID 126537451
CID 126537451
CID 126537506
CID 126537506

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 118116579) is 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(-c4cncc(F)c4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RINPJDSCBLZVBS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-2-16(27)26-5-3-4-14(10-26)25-19-17-15(9-22-18(17)23-11-24-19)12-6-13(20)8-21-7-12/h2,6-9,11,14H,1,3-5,10H2,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(5-fluoro-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118116579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).