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

C26H28FN5O2S — CID 148787550

About 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 148787550) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 148787550
• Molecular Formula: C26H28FN5O2S
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.19
• IUPAC Name: 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)(C)CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1
• InChI: InChI=1S/C26H28FN5O2S/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/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(H,28,34)(H,29,30,31)
• InChIKey: OLNKYTNOWGTPBS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.69
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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (CID 148787550) is 6-[[2-[5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-5-fluoropyrimidin-4-yl]amino]-3,4-dihydro-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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(C)CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)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]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is OLNKYTNOWGTPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/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/h4-5,10-11,13H,6-9,12,14H2,1-3H3,(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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 493.61 g/mol, XLogP of 4.69, 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 148787550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).