1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C25H20F3N5O — CID 158822603

About 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158822603) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158822603
• Molecular Formula: C25H20F3N5O
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.16
• IUPAC Name: 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Nc1ncc2c(n1)CCN(c1nc(C(=O)Cc3cccc(C(F)(F)F)c3)cc3ccccc13)C2
• InChI: InChI=1S/C25H20F3N5O/c26-25(27,28)18-6-3-4-15(10-18)11-22(34)21-12-16-5-1-2-7-19(16)23(31-21)33-9-8-20-17(14-33)13-30-24(29)32-20/h1-7,10,12-13H,8-9,11,14H2,(H2,29,30,32)
• InChIKey: IWBGOHYGDKVFCR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 158822603) is 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Nc1ncc2c(n1)CCN(c1nc(C(=O)Cc3cccc(C(F)(F)F)c3)cc3ccccc13)C2.

What is the InChIKey of 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is IWBGOHYGDKVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c26-25(27,28)18-6-3-4-15(10-18)11-22(34)21-12-16-5-1-2-7-19(16)23(31-21)33-9-8-20-17(14-33)13-30-24(29)32-20/h1-7,10,12-13H,8-9,11,14H2,(H2,29,30,32).

What are the key properties of 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 463.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158822603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).