2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one

C25H24F2N6O2 — CID 149477202

About 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one

2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one (PubChem CID 149477202) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 149477202
• Molecular Formula: C25H24F2N6O2
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc5c(c4)CCN(CCCN)C5=O)nccn23)c(F)c1F
• InChI: InChI=1S/C25H24F2N6O2/c1-35-20-6-5-18(21(26)22(20)27)19-14-30-24-23(29-9-12-33(19)24)31-16-3-4-17-15(13-16)7-11-32(25(17)34)10-2-8-28/h3-6,9,12-14H,2,7-8,10-11,28H2,1H3,(H,29,31)
• InChIKey: ZCNOASUBPROWEV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one (CID 149477202) is 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one is COc1ccc(-c2cnc3c(Nc4ccc5c(c4)CCN(CCCN)C5=O)nccn23)c(F)c1F.

What is the InChIKey of 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one?

The InChIKey is ZCNOASUBPROWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-35-20-6-5-18(21(26)22(20)27)19-14-30-24-23(29-9-12-33(19)24)31-16-3-4-17-15(13-16)7-11-32(25(17)34)10-2-8-28/h3-6,9,12-14H,2,7-8,10-11,28H2,1H3,(H,29,31).

What are the key properties of 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one?

2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one has a molecular weight of 478.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropyl)-6-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 149477202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).