6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C29H33FN6O3 — CID 166092629

About 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092629) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092629
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CO[C@@H]1CCN(Cc2cc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1
• InChI: InChI=1S/C29H33FN6O3/c1-38-22-7-9-35(17-22)16-21-15-19(3-5-24(21)36-10-12-39-13-11-36)25-27(30)34-28(31)26(33-25)20-2-4-23-18(14-20)6-8-32-29(23)37/h2-5,14-15,22H,6-13,16-17H2,1H3,(H2,31,34)(H,32,37)/t22-/m1/s1
• InChIKey: AFRRUMLSJWEXJK-JOCHJYFZSA-N
• XLogP: 2.88
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092629) is 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is CO[C@@H]1CCN(Cc2cc(-c3nc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc2N2CCOCC2)C1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is AFRRUMLSJWEXJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-38-22-7-9-35(17-22)16-21-15-19(3-5-24(21)36-10-12-39-13-11-36)25-27(30)34-28(31)26(33-25)20-2-4-23-18(14-20)6-8-32-29(23)37/h2-5,14-15,22H,6-13,16-17H2,1H3,(H2,31,34)(H,32,37)/t22-/m1/s1.

What are the key properties of 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 532.62 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).