5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile

C27H19F3N8O2 — CID 73438008

IUPAC5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H19F3N8O2/c28-27(29,30)19-11-17(3-6-22(19)37-9-7-32-8-10-37)38-24-18(25(39)36-26(38)40)14-34-21-5-4-20(35-23(21)24)15-1-2-16(12-31)33-13-15/h1-6,11,13-14,32H,7-10H2,(H,36,39,40)
InChIKeyHLKXKODDAJRTLQ-UHFFFAOYSA-N
MW544.50 g/mol
LogP2.98
Rot. Bonds3

About 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile

5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (PubChem CID 73438008) has the molecular formula C27H19F3N8O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
PubChem CID73438008
Molecular FormulaC27H19F3N8O2
Molecular Weight544.50 g/mol
Exact Mass544.16
IUPAC Name5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H19F3N8O2/c28-27(29,30)19-11-17(3-6-22(19)37-9-7-32-8-10-37)38-24-18(25(39)36-26(38)40)14-34-21-5-4-20(35-23(21)24)15-1-2-16(12-31)33-13-15/h1-6,11,13-14,32H,7-10H2,(H,36,39,40)
InChIKeyHLKXKODDAJRTLQ-UHFFFAOYSA-N
XLogP2.98
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile (CID 73438008) is 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
The InChIKey is HLKXKODDAJRTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O2/c28-27(29,30)19-11-17(3-6-22(19)37-9-7-32-8-10-37)38-24-18(25(39)36-26(38)40)14-34-21-5-4-20(35-23(21)24)15-1-2-16(12-31)33-13-15/h1-6,11,13-14,32H,7-10H2,(H,36,39,40).
What are the key properties of 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile?
5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile has a molecular weight of 544.50 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 73438008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).