6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C25H22F3N5O2S — CID 162424736

About 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424736) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• PubChem CID: 162424736
• Molecular Formula: C25H22F3N5O2S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.14
• IUPAC Name: 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• SMILES: CC(CC(=O)N1CCc2sc(-c3nccc(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N5O2S/c1-14(25(26,27)28)10-22(34)33-9-6-19-16(13-33)12-20(36-19)23-29-8-5-21(32-23)31-17-2-3-18-15(11-17)4-7-30-24(18)35/h2-5,7-8,11-12,14H,6,9-10,13H2,1H3,(H,30,35)(H,29,31,32)
• InChIKey: ANHOYMBDQHGDGU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The IUPAC name of 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424736) is 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(CC(=O)N1CCc2sc(-c3nccc(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F.

What is the InChIKey of 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The InChIKey is ANHOYMBDQHGDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-14(25(26,27)28)10-22(34)33-9-6-19-16(13-33)12-20(36-19)23-29-8-5-21(32-23)31-17-2-3-18-15(11-17)4-7-30-24(18)35/h2-5,7-8,11-12,14H,6,9-10,13H2,1H3,(H,30,35)(H,29,31,32).

What are the key properties of 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 513.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 162424736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).