9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C29H26F3N7O — CID 58525111

IUPAC9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)c1cnc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H26F3N7O/c1-37(2)26-17-35-24(16-36-26)18-3-6-23-21(13-18)28-19(15-34-23)4-8-27(40)39(28)20-5-7-25(22(14-20)29(30,31)32)38-11-9-33-10-12-38/h3-8,13-17,33H,9-12H2,1-2H3
InChIKeyADZFGDWMMUWBBN-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.49
Rot. Bonds4

About 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525111) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525111
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)c1cnc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H26F3N7O/c1-37(2)26-17-35-24(16-36-26)18-3-6-23-21(13-18)28-19(15-34-23)4-8-27(40)39(28)20-5-7-25(22(14-20)29(30,31)32)38-11-9-33-10-12-38/h3-8,13-17,33H,9-12H2,1-2H3
InChIKeyADZFGDWMMUWBBN-UHFFFAOYSA-N
XLogP4.49
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525111) is 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CN(C)c1cnc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ADZFGDWMMUWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-37(2)26-17-35-24(16-36-26)18-3-6-23-21(13-18)28-19(15-34-23)4-8-27(40)39(28)20-5-7-25(22(14-20)29(30,31)32)38-11-9-33-10-12-38/h3-8,13-17,33H,9-12H2,1-2H3.
What are the key properties of 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 545.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(dimethylamino)pyrazin-2-yl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).