6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione

C27H21ClFN3O3S — CID 170772214

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772214) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 170772214
• Molecular Formula: C27H21ClFN3O3S
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.10
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3C2CC(C)C2)c(Cl)cc1F
• InChI: InChI=1S/C27H21ClFN3O3S/c1-14-7-16(8-14)31-21-11-24(18-9-23(35-2)20(29)10-19(18)28)36-25(21)26(33)32(27(31)34)22-13-30-12-15-5-3-4-6-17(15)22/h3-6,9-14,16H,7-8H2,1-2H3
• InChIKey: FCQVSBVOEHUZGI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 66.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 170772214) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3C2CC(C)C2)c(Cl)cc1F.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is FCQVSBVOEHUZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c1-14-7-16(8-14)31-21-11-24(18-9-23(35-2)20(29)10-19(18)28)36-25(21)26(33)32(27(31)34)22-13-30-12-15-5-3-4-6-17(15)22/h3-6,9-14,16H,7-8H2,1-2H3.

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 522.00 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).