6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C28H24ClN7O3S — CID 171903165

About 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903165) has the molecular formula C28H24ClN7O3S and a molecular weight of 574.07 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903165
• Molecular Formula: C28H24ClN7O3S
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.13
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7nnc(C)c7C6)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C28H24ClN7O3S/c1-15-24-14-34(7-8-35(24)33-32-15)17-4-3-16-12-30-13-23(19(16)9-17)36-27(37)26-22(31-28(36)38)11-25(40-26)20-10-18(39-2)5-6-21(20)29/h3-6,9-13,22,26H,7-8,14H2,1-2H3,(H,31,38)
• InChIKey: JIXHTUQGWYBXCD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903165) is 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7nnc(C)c7C6)cc45)C(=O)C3S2)c1.

What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is JIXHTUQGWYBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O3S/c1-15-24-14-34(7-8-35(24)33-32-15)17-4-3-16-12-30-13-23(19(16)9-17)36-27(37)26-22(31-28(36)38)11-25(40-26)20-10-18(39-2)5-6-21(20)29/h3-6,9-13,22,26H,7-8,14H2,1-2H3,(H,31,38).

What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 574.07 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).