6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one

C31H33F3N6O2 — CID 58094600

IUPAC6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(c2cc3c(-c4ccc(C(F)(F)F)cc4)c[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C31H33F3N6O2/c1-2-38-11-13-40(14-12-38)27-19-25-26(21-3-5-22(6-4-21)31(32,33)34)20-35-30(41)28(25)29(37-27)36-23-7-9-24(10-8-23)39-15-17-42-18-16-39/h3-10,19-20H,2,11-18H2,1H3,(H,35,41)(H,36,37)
InChIKeyBUYQPGGFGIDNEJ-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.33
Rot. Bonds6

About 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one

6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one (PubChem CID 58094600) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
PubChem CID58094600
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(c2cc3c(-c4ccc(C(F)(F)F)cc4)c[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C31H33F3N6O2/c1-2-38-11-13-40(14-12-38)27-19-25-26(21-3-5-22(6-4-21)31(32,33)34)20-35-30(41)28(25)29(37-27)36-23-7-9-24(10-8-23)39-15-17-42-18-16-39/h3-10,19-20H,2,11-18H2,1H3,(H,35,41)(H,36,37)
InChIKeyBUYQPGGFGIDNEJ-UHFFFAOYSA-N
XLogP5.33
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 143841169
8-(4-morpholin-4-ylanilino)-4-[3-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58093993
N-methyl-4-[8-(4-morpholin-4-ylanilino)-1-oxo-2H-2,7-naphthyridin-4-yl]benzamide
CID 66886982
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66887642
5-[4-(aminomethyl)phenyl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094662
7-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,4-dihydropyrido[4,3-d]pyrimidin-5-amine
CID 68638905
6-chloro-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 86649544
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109367265
6-(6-fluoro-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093889
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
7-chloro-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870849

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one (CID 58094600) is 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one is CCN1CCN(c2cc3c(-c4ccc(C(F)(F)F)cc4)c[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The InChIKey is BUYQPGGFGIDNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-2-38-11-13-40(14-12-38)27-19-25-26(21-3-5-22(6-4-21)31(32,33)34)20-35-30(41)28(25)29(37-27)36-23-7-9-24(10-8-23)39-15-17-42-18-16-39/h3-10,19-20H,2,11-18H2,1H3,(H,35,41)(H,36,37).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one?
6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one has a molecular weight of 578.64 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).