ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane

C61H73ClN10O8Sn — CID 158996096

IUPACethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane
SMILESC.CCCC[Sn](CCCC)(CCCC)c1cnccn1.CCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N5O4.C20H18ClN3O4.C4H3N2.3C4H9.CH4.Sn/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-2-6-4-3-5-1;3*1-3-4-2;;/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3H;3*1,3-4H2,2H3;1H4;/t24-;20-;;;;;;/m00....../s1
InChIKeyJQTIVMPZKSBEIO-MHOHDDIYSA-N
MW1228.48 g/mol
LogP8.81
Rot. Bonds17

About ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane

ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane (PubChem CID 158996096) has the molecular formula C61H73ClN10O8Sn and a molecular weight of 1228.48 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane.

Molecular Properties

Compound Nameethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane
PubChem CID158996096
Molecular FormulaC61H73ClN10O8Sn
Molecular Weight1228.48 g/mol
Exact Mass1228.43
IUPAC Nameethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane
SMILESC.CCCC[Sn](CCCC)(CCCC)c1cnccn1.CCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H21N5O4.C20H18ClN3O4.C4H3N2.3C4H9.CH4.Sn/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-2-6-4-3-5-1;3*1-3-4-2;;/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3H;3*1,3-4H2,2H3;1H4;/t24-;20-;;;;;;/m00....../s1
InChIKeyJQTIVMPZKSBEIO-MHOHDDIYSA-N
XLogP8.81
TPSA236.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.48
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane with MolForge

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Related Compounds

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CID 123392972
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
CID 159375147
(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
CID 159556174
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CID 140729023
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
CID 123644834
azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 158817675
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
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CID 123350679
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potassium;ethyl 8-chloro-1,7-naphthyridine-6-carboxylate;ethyl 8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,7-naphthyridine-6-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
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6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
CID 159201163

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane?
The IUPAC name of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane (CID 158996096) is ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane.
What is the SMILES notation for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane?
The canonical SMILES for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane is C.CCCC[Sn](CCCC)(CCCC)c1cnccn1.CCOC(=O)c1cc(-c2cnccn2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane?
The InChIKey is JQTIVMPZKSBEIO-MHOHDDIYSA-N. The full InChI is InChI=1S/C24H21N5O4.C20H18ClN3O4.C4H3N2.3C4H9.CH4.Sn/c1-3-33-22(30)19-14-18(20-15-25-10-11-26-20)27-21(28-19)17-6-4-5-16(13-17)7-8-24(32)9-12-29(2)23(24)31;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-2-6-4-3-5-1;3*1-3-4-2;;/h4-6,10-11,13-15,32H,3,9,12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3H;3*1,3-4H2,2H3;1H4;/t24-;20-;;;;;;/m00....../s1.
What are the key properties of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane?
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane has a molecular weight of 1228.48 g/mol, XLogP of 8.81, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane is sourced from PubChem (CID 158996096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).