6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide

C23H19N5O3 — CID 123801360

IUPAC6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3cc(-c4ncccn4)cc(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C23H19N5O3/c1-28-11-8-23(31,22(28)30)7-6-15-4-2-5-16(12-15)18-13-17(14-19(27-18)20(24)29)21-25-9-3-10-26-21/h2-5,9-10,12-14,31H,8,11H2,1H3,(H2,24,29)
InChIKeyHNQYNHUVAAXLNX-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.25
Rot. Bonds3

About 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide

6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide (PubChem CID 123801360) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
PubChem CID123801360
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3cc(-c4ncccn4)cc(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C23H19N5O3/c1-28-11-8-23(31,22(28)30)7-6-15-4-2-5-16(12-15)18-13-17(14-19(27-18)20(24)29)21-25-9-3-10-26-21/h2-5,9-10,12-14,31H,8,11H2,1H3,(H2,24,29)
InChIKeyHNQYNHUVAAXLNX-UHFFFAOYSA-N
XLogP1.25
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxamide
CID 123141214
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(oxetan-3-yloxy)pyridine-2-carboxamide
CID 123720096
6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
CID 123604083
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340546
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
CID 159375147

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide?
The IUPAC name of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide (CID 123801360) is 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide?
The canonical SMILES for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide is CN1CCC(O)(C#Cc2cccc(-c3cc(-c4ncccn4)cc(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide?
The InChIKey is HNQYNHUVAAXLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-28-11-8-23(31,22(28)30)7-6-15-4-2-5-16(12-15)18-13-17(14-19(27-18)20(24)29)21-25-9-3-10-26-21/h2-5,9-10,12-14,31H,8,11H2,1H3,(H2,24,29).
What are the key properties of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide?
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 123801360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).