phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate

C27H21N5O4 — CID 155340779

IUPACphenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ncc4c(C(=O)Oc5ccccc5)cnc(N)c4n3)c2)C1=O
InChIInChI=1S/C27H21N5O4/c1-32-13-12-27(35,26(32)34)11-10-17-6-5-7-18(14-17)24-30-15-20-21(16-29-23(28)22(20)31-24)25(33)36-19-8-3-2-4-9-19/h2-9,14-16,35H,12-13H2,1H3,(H2,28,29)/t27-/m0/s1
InChIKeyQQIBNMZJTBXGCQ-MHZLTWQESA-N
MW479.50 g/mol
LogP2.44
Rot. Bonds3

About phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate

phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate (PubChem CID 155340779) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namephenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
PubChem CID155340779
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Namephenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ncc4c(C(=O)Oc5ccccc5)cnc(N)c4n3)c2)C1=O
InChIInChI=1S/C27H21N5O4/c1-32-13-12-27(35,26(32)34)11-10-17-6-5-7-18(14-17)24-30-15-20-21(16-29-23(28)22(20)31-24)25(33)36-19-8-3-2-4-9-19/h2-9,14-16,35H,12-13H2,1H3,(H2,28,29)/t27-/m0/s1
InChIKeyQQIBNMZJTBXGCQ-MHZLTWQESA-N
XLogP2.44
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-amino-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-5-carbonitrile
CID 155340741
(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[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341075
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 170651112
(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 166766008
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159310904

Frequently Asked Questions

What is the IUPAC name of phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate?
The IUPAC name of 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) is phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate.
What is the SMILES notation for phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate?
The canonical SMILES for phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate is CN1CC[C@@](O)(C#Cc2cccc(-c3ncc4c(C(=O)Oc5ccccc5)cnc(N)c4n3)c2)C1=O.
What is the InChIKey of phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate?
The InChIKey is QQIBNMZJTBXGCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21N5O4/c1-32-13-12-27(35,26(32)34)11-10-17-6-5-7-18(14-17)24-30-15-20-21(16-29-23(28)22(20)31-24)25(33)36-19-8-3-2-4-9-19/h2-9,14-16,35H,12-13H2,1H3,(H2,28,29)/t27-/m0/s1.
What are the key properties of phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate?
phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 155340779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).