4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one

C20H15N5O — CID 155364532

IUPAC4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
SMILESCN1CC=C(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C20H15N5O/c1-25-10-9-14(20(25)26)6-5-13-3-2-4-15(11-13)16-7-8-17-18(24-16)19(21)23-12-22-17/h2-4,7-9,11-12H,10H2,1H3,(H2,21,22,23)
InChIKeyOUMQYRXEHPAIFB-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.02
Rot. Bonds1

About 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one

4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one (PubChem CID 155364532) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
PubChem CID155364532
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
SMILESCN1CC=C(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C20H15N5O/c1-25-10-9-14(20(25)26)6-5-13-3-2-4-15(11-13)16-7-8-17-18(24-16)19(21)23-12-22-17/h2-4,7-9,11-12H,10H2,1H3,(H2,21,22,23)
InChIKeyOUMQYRXEHPAIFB-UHFFFAOYSA-N
XLogP2.02
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
CID 155341199
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 171990582
(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
CID 155340705
3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 155364050
(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 166765988
(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
CID 159853137
(3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one
CID 155340075
3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175219535
3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341231
6-(3-fluoro-5-methylphenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 90054705
2-methyl-6-[3-[(3S)-3-pyridin-2-ylbut-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 155363993

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one (CID 155364532) is 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one is CN1CC=C(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O.
What is the InChIKey of 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one?
The InChIKey is OUMQYRXEHPAIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-25-10-9-14(20(25)26)6-5-13-3-2-4-15(11-13)16-7-8-17-18(24-16)19(21)23-12-22-17/h2-4,7-9,11-12H,10H2,1H3,(H2,21,22,23).
What are the key properties of 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one?
4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one has a molecular weight of 341.37 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 155364532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).