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

C29H25F3N6O2 — CID 58525015

IUPAC9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1nc(C)ncc1-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C29H25F3N6O2/c1-17-34-16-22(28(36-17)40-2)18-3-6-24-21(13-18)27-19(15-35-24)4-8-26(39)38(27)20-5-7-25(23(14-20)29(30,31)32)37-11-9-33-10-12-37/h3-8,13-16,33H,9-12H2,1-2H3
InChIKeySZXHLCGMYITBMY-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.74
Rot. Bonds4

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

9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525015) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525015
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1nc(C)ncc1-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C29H25F3N6O2/c1-17-34-16-22(28(36-17)40-2)18-3-6-24-21(13-18)27-19(15-35-24)4-8-26(39)38(27)20-5-7-25(23(14-20)29(30,31)32)37-11-9-33-10-12-37/h3-8,13-16,33H,9-12H2,1-2H3
InChIKeySZXHLCGMYITBMY-UHFFFAOYSA-N
XLogP4.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.74
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-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525015) is 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is COc1nc(C)ncc1-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2c1.
What is the InChIKey of 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is SZXHLCGMYITBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-34-16-22(28(36-17)40-2)18-3-6-24-21(13-18)27-19(15-35-24)4-8-26(39)38(27)20-5-7-25(23(14-20)29(30,31)32)37-11-9-33-10-12-37/h3-8,13-16,33H,9-12H2,1-2H3.
What are the key properties of 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 546.55 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).