2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide

C22H23N5O3 — CID 144793961

IUPAC2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCN1CCC(C#Cc2cccc(-c3ncc(N4CCOCC4)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C22H23N5O3/c1-26-8-7-16(22(26)29)6-5-15-3-2-4-17(13-15)21-24-14-18(19(25-21)20(23)28)27-9-11-30-12-10-27/h2-4,13-14,16H,7-12H2,1H3,(H2,23,28)
InChIKeyOJDMCMISMSPJDV-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.91
Rot. Bonds3

About 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide

2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 144793961) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID144793961
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCN1CCC(C#Cc2cccc(-c3ncc(N4CCOCC4)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C22H23N5O3/c1-26-8-7-16(22(26)29)6-5-15-3-2-4-17(13-15)21-24-14-18(19(25-21)20(23)28)27-9-11-30-12-10-27/h2-4,13-14,16H,7-12H2,1H3,(H2,23,28)
InChIKeyOJDMCMISMSPJDV-UHFFFAOYSA-N
XLogP0.91
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide
CID 144793735
2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-4-carboxamide
CID 144793893
5-amino-6-(2-methoxyethoxy)-2-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 144793656
6-methoxy-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793265
6-cyano-1-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793425
3-amino-5-fluoro-6-[3-fluoro-5-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide
CID 144794103
5-methanimidoyl-4-(methylamino)-6-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 144793679
ethyl 8-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
CID 144794141
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyrazole-3-carboxamide
CID 144793273
(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 166765988
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide (CID 144793961) is 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide is CN1CCC(C#Cc2cccc(-c3ncc(N4CCOCC4)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is OJDMCMISMSPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-8-7-16(22(26)29)6-5-15-3-2-4-17(13-15)21-24-14-18(19(25-21)20(23)28)27-9-11-30-12-10-27/h2-4,13-14,16H,7-12H2,1H3,(H2,23,28).
What are the key properties of 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide?
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 144793961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).