1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one

C20H20N4O — CID 148596599

IUPAC1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CN(c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C20H20N4O/c1-3-17(25)7-14-11-24(12-14)16-8-18-19(10-23-20(18)22-9-16)15-4-5-21-13(2)6-15/h3-6,8-10,14H,1,7,11-12H2,2H3,(H,22,23)
InChIKeyNBRJRMQMEDQBSK-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.51
Rot. Bonds5

About 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one

1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one (PubChem CID 148596599) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
PubChem CID148596599
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CN(c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C20H20N4O/c1-3-17(25)7-14-11-24(12-14)16-8-18-19(10-23-20(18)22-9-16)15-4-5-21-13(2)6-15/h3-6,8-10,14H,1,7,11-12H2,2H3,(H,22,23)
InChIKeyNBRJRMQMEDQBSK-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820
3-(3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-butylpropanamide
CID 20867282
N,N-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 138454304
4-Butyl-6-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-2-Amine
CID 25110819
Cdk9-IN-13
CID 163196243
1-[4-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanone
CID 164619797
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
N-[3-(1-Methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-propionamide
CID 9947817
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
5-(N-[pentanoyl]amino)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridine
CID 10925076
5-(N-[cyclobutanecarbonyl]amino)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridine
CID 10946905

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one?
The IUPAC name of 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one (CID 148596599) is 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one is C=CC(=O)CC1CN(c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)C1.
What is the InChIKey of 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one?
The InChIKey is NBRJRMQMEDQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-17(25)7-14-11-24(12-14)16-8-18-19(10-23-20(18)22-9-16)15-4-5-21-13(2)6-15/h3-6,8-10,14H,1,7,11-12H2,2H3,(H,22,23).
What are the key properties of 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one?
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one has a molecular weight of 332.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 148596599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).