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

C22H23N5O4 — CID 123307713

IUPAC2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CCOCC4)n3)c2)C1=O
InChIInChI=1S/C22H23N5O4/c1-26-8-7-22(30,21(26)29)6-5-15-3-2-4-16(13-15)20-24-17(19(23)28)14-18(25-20)27-9-11-31-12-10-27/h2-4,13-14,30H,7-12H2,1H3,(H2,23,28)
InChIKeyVOWOHNWDTISVMJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.02
Rot. Bonds3

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

2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 123307713) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID123307713
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CCOCC4)n3)c2)C1=O
InChIInChI=1S/C22H23N5O4/c1-26-8-7-22(30,21(26)29)6-5-15-3-2-4-16(13-15)20-24-17(19(23)28)14-18(25-20)27-9-11-31-12-10-27/h2-4,13-14,30H,7-12H2,1H3,(H2,23,28)
InChIKeyVOWOHNWDTISVMJ-UHFFFAOYSA-N
XLogP0.02
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
CID 123604083
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(oxetan-3-yloxy)pyridine-2-carboxamide
CID 123720096
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate
CID 140729023
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
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 158817675
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
potassium;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;methyl 2-chloro-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;trifluoroborane
CID 161165534

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 123307713) is 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide is CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CCOCC4)n3)c2)C1=O.
What is the InChIKey of 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is VOWOHNWDTISVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-26-8-7-22(30,21(26)29)6-5-15-3-2-4-16(13-15)20-24-17(19(23)28)14-18(25-20)27-9-11-31-12-10-27/h2-4,13-14,30H,7-12H2,1H3,(H2,23,28).
What are the key properties of 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide?
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 123307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).