(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one

C20H17N5O2 — CID 170651112

IUPAC(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2cccc(-c3nc(N)c4ccncc4n3)c2)C1=O
InChIInChI=1S/C20H17N5O2/c1-25-10-8-20(27,19(25)26)7-5-13-3-2-4-14(11-13)18-23-16-12-22-9-6-15(16)17(21)24-18/h2-4,6,9,11-12,27H,8,10H2,1H3,(H2,21,23,24)/t20-/m1/s1/i1D3
InChIKeyIMUXLKVKAZOVGF-MPTDGOKMSA-N
MW362.41 g/mol
LogP1.22
Rot. Bonds2

About (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one

(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 170651112) has the molecular formula C20H17N5O2 and a molecular weight of 362.41 g/mol. Its IUPAC name is (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID170651112
Molecular FormulaC20H17N5O2
Molecular Weight362.41 g/mol
Exact Mass362.16
IUPAC Name(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2cccc(-c3nc(N)c4ccncc4n3)c2)C1=O
InChIInChI=1S/C20H17N5O2/c1-25-10-8-20(27,19(25)26)7-5-13-3-2-4-14(11-13)18-23-16-12-22-9-6-15(16)17(21)24-18/h2-4,6,9,11-12,27H,8,10H2,1H3,(H2,21,23,24)/t20-/m1/s1/i1D3
InChIKeyIMUXLKVKAZOVGF-MPTDGOKMSA-N
XLogP1.22
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.22
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

(3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170651159
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299
(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
8-amino-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-5-carbonitrile
CID 155340741
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957
3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341075
phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
CID 155340779
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
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-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
CID 159853137
(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 155340279

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one (CID 170651112) is (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])N1CC[C@](O)(C#Cc2cccc(-c3nc(N)c4ccncc4n3)c2)C1=O.
What is the InChIKey of (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is IMUXLKVKAZOVGF-MPTDGOKMSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25-10-8-20(27,19(25)26)7-5-13-3-2-4-14(11-13)18-23-16-12-22-9-6-15(16)17(21)24-18/h2-4,6,9,11-12,27H,8,10H2,1H3,(H2,21,23,24)/t20-/m1/s1/i1D3.
What are the key properties of (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 362.41 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 170651112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).