1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C25H19F3N6O2S — CID 118328994

IUPAC1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C25H19F3N6O2S/c26-25(27,28)17-11-15(1-4-20(17)33-8-6-29-7-9-33)34-22-16(23(35)32-24(34)36)12-30-19-3-2-18(31-21(19)22)14-5-10-37-13-14/h1-5,10-13,29H,6-9H2,(H,32,35,36)
InChIKeyALTQKOJMOOJGPL-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 118328994) has the molecular formula C25H19F3N6O2S and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID118328994
Molecular FormulaC25H19F3N6O2S
Molecular Weight524.53 g/mol
Exact Mass524.12
IUPAC Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12
InChIInChI=1S/C25H19F3N6O2S/c26-25(27,28)17-11-15(1-4-20(17)33-8-6-29-7-9-33)34-22-16(23(35)32-24(34)36)12-30-19-3-2-18(31-21(19)22)14-5-10-37-13-14/h1-5,10-13,29H,6-9H2,(H,32,35,36)
InChIKeyALTQKOJMOOJGPL-UHFFFAOYSA-N
XLogP3.78
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 118328994) is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccsc3)nc12.
What is the InChIKey of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is ALTQKOJMOOJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2S/c26-25(27,28)17-11-15(1-4-20(17)33-8-6-29-7-9-33)34-22-16(23(35)32-24(34)36)12-30-19-3-2-18(31-21(19)22)14-5-10-37-13-14/h1-5,10-13,29H,6-9H2,(H,32,35,36).
What are the key properties of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 524.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 118328994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).