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

C26H21ClF2N4O3S — CID 171903002

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

6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903002) has the molecular formula C26H21ClF2N4O3S and a molecular weight of 543.00 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903002
• Molecular Formula: C26H21ClF2N4O3S
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.10
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-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(N6CCC(F)(F)C6)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C26H21ClF2N4O3S/c1-36-16-4-5-19(27)18(9-16)22-10-20-23(37-22)24(34)33(25(35)31-20)21-12-30-11-14-2-3-15(8-17(14)21)32-7-6-26(28,29)13-32/h2-5,8-12,20,23H,6-7,13H2,1H3,(H,31,35)
• InChIKey: FGUNTVVBUDLNAE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903002) is 6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-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(N6CCC(F)(F)C6)cc45)C(=O)C3S2)c1.

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

The InChIKey is FGUNTVVBUDLNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O3S/c1-36-16-4-5-19(27)18(9-16)22-10-20-23(37-22)24(34)33(25(35)31-20)21-12-30-11-14-2-3-15(8-17(14)21)32-7-6-26(28,29)13-32/h2-5,8-12,20,23H,6-7,13H2,1H3,(H,31,35).

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

6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 543.00 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).