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

C26H26FN5O2S — CID 146815843

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

6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 146815843) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• PubChem CID: 146815843
• Molecular Formula: C26H26FN5O2S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.18
• IUPAC Name: 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• SMILES: CC(C)(C)CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
• InChI: InChI=1S/C26H26FN5O2S/c1-26(2,3)12-22(33)32-9-7-20-16(14-32)11-21(35-20)24-29-13-19(27)23(31-24)30-17-4-5-18-15(10-17)6-8-28-25(18)34/h4-6,8,10-11,13H,7,9,12,14H2,1-3H3,(H,28,34)(H,29,30,31)
• InChIKey: SBBLXPCZKVMOHU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 146815843) is 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(C)(C)CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1.

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

The InChIKey is SBBLXPCZKVMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-26(2,3)12-22(33)32-9-7-20-16(14-32)11-21(35-20)24-29-13-19(27)23(31-24)30-17-4-5-18-15(10-17)6-8-28-25(18)34/h4-6,8,10-11,13H,7,9,12,14H2,1-3H3,(H,28,34)(H,29,30,31).

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

6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 491.59 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 146815843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).