6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C25H27FN6O — CID 166092322

IUPAC6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(C)CCN1c1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C25H27FN6O/c1-15-14-31(2)11-12-32(15)19-6-3-16(4-7-19)21-23(26)30-24(27)22(29-21)18-5-8-20-17(13-18)9-10-28-25(20)33/h3-8,13,15H,9-12,14H2,1-2H3,(H2,27,30)(H,28,33)/t15-/m1/s1
InChIKeyZHFZYVVZIXMGMY-OAHLLOKOSA-N
MW446.53 g/mol
LogP2.96
Rot. Bonds3

About 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092322) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092322
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(C)CCN1c1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C25H27FN6O/c1-15-14-31(2)11-12-32(15)19-6-3-16(4-7-19)21-23(26)30-24(27)22(29-21)18-5-8-20-17(13-18)9-10-28-25(20)33/h3-8,13,15H,9-12,14H2,1-2H3,(H2,27,30)(H,28,33)/t15-/m1/s1
InChIKeyZHFZYVVZIXMGMY-OAHLLOKOSA-N
XLogP2.96
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092322) is 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H]1CN(C)CCN1c1ccc(-c2nc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1.
What is the InChIKey of 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZHFZYVVZIXMGMY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-15-14-31(2)11-12-32(15)19-6-3-16(4-7-19)21-23(26)30-24(27)22(29-21)18-5-8-20-17(13-18)9-10-28-25(20)33/h3-8,13,15H,9-12,14H2,1-2H3,(H2,27,30)(H,28,33)/t15-/m1/s1.
What are the key properties of 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 446.53 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[4-[(2R)-2,4-dimethylpiperazin-1-yl]phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).