6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione

C43H28ClF2N7O4S — CID 159638146

IUPAC6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione
SMILESCC(C)n1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2nccnc21.Cn1c(=O)n(-c2ccc(C#Cc3ccccc3)cc2Cl)c(=O)c2ncsc21
InChIInChI=1S/C23H16F2N4O2.C20H12ClN3O2S/c1-14(2)28-21-19(26-10-11-27-21)22(30)29(23(28)31)20-17(24)12-16(13-18(20)25)9-8-15-6-4-3-5-7-15;1-23-19-17(22-12-27-19)18(25)24(20(23)26)16-10-9-14(11-15(16)21)8-7-13-5-3-2-4-6-13/h3-7,10-14H,1-2H3;2-6,9-12H,1H3
InChIKeyMPZQYRIDTNJULQ-UHFFFAOYSA-N
MW812.26 g/mol
LogP6.40
Rot. Bonds3

About 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione

6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione (PubChem CID 159638146) has the molecular formula C43H28ClF2N7O4S and a molecular weight of 812.26 g/mol. Its IUPAC name is 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione
PubChem CID159638146
Molecular FormulaC43H28ClF2N7O4S
Molecular Weight812.26 g/mol
Exact Mass811.16
IUPAC Name6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione
SMILESCC(C)n1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2nccnc21.Cn1c(=O)n(-c2ccc(C#Cc3ccccc3)cc2Cl)c(=O)c2ncsc21
InChIInChI=1S/C23H16F2N4O2.C20H12ClN3O2S/c1-14(2)28-21-19(26-10-11-27-21)22(30)29(23(28)31)20-17(24)12-16(13-18(20)25)9-8-15-6-4-3-5-7-15;1-23-19-17(22-12-27-19)18(25)24(20(23)26)16-10-9-14(11-15(16)21)8-7-13-5-3-2-4-6-13/h3-7,10-14H,1-2H3;2-6,9-12H,1H3
InChIKeyMPZQYRIDTNJULQ-UHFFFAOYSA-N
XLogP6.40
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.26
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione?
The IUPAC name of 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione (CID 159638146) is 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione.
What is the SMILES notation for 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione?
The canonical SMILES for 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione is CC(C)n1c(=O)n(-c2c(F)cc(C#Cc3ccccc3)cc2F)c(=O)c2nccnc21.Cn1c(=O)n(-c2ccc(C#Cc3ccccc3)cc2Cl)c(=O)c2ncsc21.
What is the InChIKey of 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione?
The InChIKey is MPZQYRIDTNJULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2.C20H12ClN3O2S/c1-14(2)28-21-19(26-10-11-27-21)22(30)29(23(28)31)20-17(24)12-16(13-18(20)25)9-8-15-6-4-3-5-7-15;1-23-19-17(22-12-27-19)18(25)24(20(23)26)16-10-9-14(11-15(16)21)8-7-13-5-3-2-4-6-13/h3-7,10-14H,1-2H3;2-6,9-12H,1H3.
What are the key properties of 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione?
6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione has a molecular weight of 812.26 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(2-phenylethynyl)phenyl]-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione;3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1-propan-2-ylpteridine-2,4-dione is sourced from PubChem (CID 159638146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).