3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H21N5O2 — CID 175219535

IUPAC3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O2/c1-3-18-24-17-8-7-16(25-19(17)20(23)26-18)15-6-4-5-14(13-15)9-10-22(29)11-12-27(2)21(22)28/h4-8,13,29H,3,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyBFHCNHWTDSRUPW-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.78
Rot. Bonds2

About 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 175219535) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID175219535
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O2/c1-3-18-24-17-8-7-16(25-19(17)20(23)26-18)15-6-4-5-14(13-15)9-10-22(29)11-12-27(2)21(22)28/h4-8,13,29H,3,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyBFHCNHWTDSRUPW-UHFFFAOYSA-N
XLogP1.78
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.78
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

3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341309
(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
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 171990582
8-amino-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-5-carbonitrile
CID 155340741
(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-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340512
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
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
(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
3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341075

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 175219535) is 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1.
What is the InChIKey of 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is BFHCNHWTDSRUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-18-24-17-8-7-16(25-19(17)20(23)26-18)15-6-4-5-14(13-15)9-10-22(29)11-12-27(2)21(22)28/h4-8,13,29H,3,11-12H2,1-2H3,(H2,23,24,26).
What are the key properties of 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 387.44 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 175219535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).