6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C27H30F2N6O — CID 166092780

About 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092780) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092780
• Molecular Formula: C27H30F2N6O
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.24
• IUPAC Name: 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)N1CCN(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2)[C@H](C)C1
• InChI: InChI=1S/C27H30F2N6O/c1-15(2)34-10-11-35(16(3)14-34)19-6-4-17(5-7-19)23-25(29)33-26(30)24(32-23)21-12-18-8-9-31-27(36)20(18)13-22(21)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H2,30,33)(H,31,36)/t16-/m1/s1
• InChIKey: IKALGEGDGKZDJP-MRXNPFEDSA-N
• XLogP: 3.88
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092780) is 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCN(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2)[C@H](C)C1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is IKALGEGDGKZDJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30F2N6O/c1-15(2)34-10-11-35(16(3)14-34)19-6-4-17(5-7-19)23-25(29)33-26(30)24(32-23)21-12-18-8-9-31-27(36)20(18)13-22(21)28/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H2,30,33)(H,31,36)/t16-/m1/s1.

What are the key properties of 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 492.57 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-fluoro-6-[4-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).