1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

C16H20N4O — CID 123457911

IUPAC1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C)c23)C1
InChIInChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19)
InChIKeyYCMJDODZECTKTK-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.46
Rot. Bonds3

About 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 123457911) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID123457911
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C)c23)C1
InChIInChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19)
InChIKeyYCMJDODZECTKTK-UHFFFAOYSA-N
XLogP2.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-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

Ritlecitinib
CID 118115473
VX 509
CID 59422203
Y-33075
CID 9810884
Y-39983
CID 11507964
Bay-707
CID 129012086
PF-Akt400
CID 25061501
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide
CID 46917793
Zipalertinib
CID 117918742
Stk16-IN-1
CID 58525066
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one (CID 123457911) is 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C)c23)C1.
What is the InChIKey of 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YCMJDODZECTKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-14(21)20-8-4-5-12(10-20)19-13-6-7-17-16-15(13)11(2)9-18-16/h3,6-7,9,12H,1,4-5,8,10H2,2H3,(H2,17,18,19).
What are the key properties of 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123457911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).