3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)

C95H89F2N29O15 — CID 157229605

IUPAC3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)
SMILESCc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3nc(C#N)c4ncn(C)c(=O)c43)oc2=O)cc1.Cc1ccc([C@@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1.Cc1ccc([C@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/2C20H18FN5O3.C19H17N7O3.2C18H18N6O3/c2*1-12-3-5-14(6-4-12)15(21)9-26-20(28)29-16(24-26)10-25-11-23-18-17(19(25)27)13(2)7-8-22-18;1-12-3-5-13(6-4-12)7-8-25-19(28)29-15(23-25)10-26-17-16(14(9-20)22-26)21-11-24(2)18(17)27;2*1-12-3-5-13(6-4-12)7-8-24-18(26)27-14(21-24)9-23-11-20-16-15(17(23)25)22(2)10-19-16/h2*3-8,11,15H,9-10H2,1-2H3;3-6,11H,7-8,10H2,1-2H3;2*3-6,10-11H,7-9H2,1-2H3/t2*15-;;;/m10.../s1
InChIKeyATYIDXQWYSRWRE-LEHZRZNWSA-N
MW1914.94 g/mol
LogP7.14
Rot. Bonds25

About 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)

3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) (PubChem CID 157229605) has the molecular formula C95H89F2N29O15 and a molecular weight of 1914.94 g/mol. Its IUPAC name is 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one).

Molecular Properties

Compound Name3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)
PubChem CID157229605
Molecular FormulaC95H89F2N29O15
Molecular Weight1914.94 g/mol
Exact Mass1913.71
IUPAC Name3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)
SMILESCc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3nc(C#N)c4ncn(C)c(=O)c43)oc2=O)cc1.Cc1ccc([C@@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1.Cc1ccc([C@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/2C20H18FN5O3.C19H17N7O3.2C18H18N6O3/c2*1-12-3-5-14(6-4-12)15(21)9-26-20(28)29-16(24-26)10-25-11-23-18-17(19(25)27)13(2)7-8-22-18;1-12-3-5-13(6-4-12)7-8-25-19(28)29-15(23-25)10-26-17-16(14(9-20)22-26)21-11-24(2)18(17)27;2*1-12-3-5-13(6-4-12)7-8-24-18(26)27-14(21-24)9-23-11-20-16-15(17(23)25)22(2)10-19-16/h2*3-8,11,15H,9-10H2,1-2H3;3-6,11H,7-8,10H2,1-2H3;2*3-6,10-11H,7-9H2,1-2H3/t2*15-;;;/m10.../s1
InChIKeyATYIDXQWYSRWRE-LEHZRZNWSA-N
XLogP7.14
TPSA517.63 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds25
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.94
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)?
The IUPAC name of 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) (CID 157229605) is 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one).
What is the SMILES notation for 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)?
The canonical SMILES for 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) is Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.Cc1ccc(CCn2nc(Cn3nc(C#N)c4ncn(C)c(=O)c43)oc2=O)cc1.Cc1ccc([C@@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1.Cc1ccc([C@H](F)Cn2nc(Cn3cnc4nccc(C)c4c3=O)oc2=O)cc1.
What is the InChIKey of 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)?
The InChIKey is ATYIDXQWYSRWRE-LEHZRZNWSA-N. The full InChI is InChI=1S/2C20H18FN5O3.C19H17N7O3.2C18H18N6O3/c2*1-12-3-5-14(6-4-12)15(21)9-26-20(28)29-16(24-26)10-25-11-23-18-17(19(25)27)13(2)7-8-22-18;1-12-3-5-13(6-4-12)7-8-25-19(28)29-15(23-25)10-26-17-16(14(9-20)22-26)21-11-24(2)18(17)27;2*1-12-3-5-13(6-4-12)7-8-24-18(26)27-14(21-24)9-23-11-20-16-15(17(23)25)22(2)10-19-16/h2*3-8,11,15H,9-10H2,1-2H3;3-6,11H,7-8,10H2,1-2H3;2*3-6,10-11H,7-9H2,1-2H3/t2*15-;;;/m10.../s1.
What are the key properties of 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one)?
3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) has a molecular weight of 1914.94 g/mol, XLogP of 7.14, 25 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;3-[(2R)-2-fluoro-2-(4-methylphenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;6-methyl-1-[[4-[2-(4-methylphenyl)ethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile;bis(5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazol-2-one) is sourced from PubChem (CID 157229605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).