6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C26H24ClFN4O3S — CID 171902974

About 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902974) has the molecular formula C26H24ClFN4O3S and a molecular weight of 527.02 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171902974
• Molecular Formula: C26H24ClFN4O3S
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.12
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: CC(C)(O)[C@H](F)CNc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1
• InChI: InChI=1S/C26H24ClFN4O3S/c1-26(2,35)22(28)13-30-15-8-7-14-11-29-12-20(17(14)9-15)32-24(33)23-19(31-25(32)34)10-21(36-23)16-5-3-4-6-18(16)27/h3-12,19,22-23,30,35H,13H2,1-2H3,(H,31,34)/t19?,22-,23?/m1/s1
• InChIKey: VJXCTKAISDVJER-RUDSSYLZSA-N
• XLogP: 4.99
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902974) is 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is CC(C)(O)[C@H](F)CNc1ccc2cncc(N3C(=O)NC4C=C(c5ccccc5Cl)SC4C3=O)c2c1.

What is the InChIKey of 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is VJXCTKAISDVJER-RUDSSYLZSA-N. The full InChI is InChI=1S/C26H24ClFN4O3S/c1-26(2,35)22(28)13-30-15-8-7-14-11-29-12-20(17(14)9-15)32-24(33)23-19(31-25(32)34)10-21(36-23)16-5-3-4-6-18(16)27/h3-12,19,22-23,30,35H,13H2,1-2H3,(H,31,34)/t19?,22-,23?/m1/s1.

What are the key properties of 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 527.02 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-3-[6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).