8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one

C28H30F3N7O — CID 58166706

IUPAC8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(Nc4ccc(C(F)(F)F)cn4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C28H30F3N7O/c1-2-37-13-15-38(16-14-37)12-10-19-3-6-22(7-4-19)34-26-25-20(9-11-32-27(25)39)17-24(36-26)35-23-8-5-21(18-33-23)28(29,30)31/h3-9,11,17-18H,2,10,12-16H2,1H3,(H,32,39)(H2,33,34,35,36)
InChIKeyIRWTZGQSIJBCQU-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.00
Rot. Bonds8

About 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one

8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one (PubChem CID 58166706) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one
PubChem CID58166706
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(Nc4ccc(C(F)(F)F)cn4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C28H30F3N7O/c1-2-37-13-15-38(16-14-37)12-10-19-3-6-22(7-4-19)34-26-25-20(9-11-32-27(25)39)17-24(36-26)35-23-8-5-21(18-33-23)28(29,30)31/h3-9,11,17-18H,2,10,12-16H2,1H3,(H,32,39)(H2,33,34,35,36)
InChIKeyIRWTZGQSIJBCQU-UHFFFAOYSA-N
XLogP5.00
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-amino-2-pyridinyl)amino]-8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
CID 70791793
8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[(4-ethyl-2-pyridinyl)amino]-2H-2,7-naphthyridin-1-one
CID 58166701
6-[2-(methylamino)pyrimidin-5-yl]-8-[4-(2-morpholin-4-ylethyl)anilino]-2H-2,7-naphthyridin-1-one
CID 58094165
8-[4-(2-morpholin-4-ylethyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
CID 58094280
6-(2-methylpyrimidin-5-yl)-8-[4-[2-(3-oxopiperazin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
CID 58167236
6-(6-amino-3-pyridinyl)-8-[4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethyl]anilino]-2H-2,7-naphthyridin-1-one
CID 58094548
1-[2-[4-[[3-(2-methylpyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]ethyl]piperidine-3-carboxylic acid
CID 58094064
4-[[8-oxo-3-(2,2,2-trifluoroethylamino)-7H-2,7-naphthyridin-1-yl]amino]-N-propylbenzamide
CID 58094255
6-[N-[(E)-2-amino-1-methoxyethenyl]-C-ethenylcarbonimidoyl]-8-[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]anilino]-2H-2,7-naphthyridin-1-one
CID 173486165
6-(4-ethylpiperazin-1-yl)-8-(4-morpholin-4-ylanilino)-4-[4-(trifluoromethyl)phenyl]-2H-2,7-naphthyridin-1-one
CID 58094600
2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494299
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 66887444

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one (CID 58166706) is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one is CCN1CCN(CCc2ccc(Nc3nc(Nc4ccc(C(F)(F)F)cn4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one?
The InChIKey is IRWTZGQSIJBCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-2-37-13-15-38(16-14-37)12-10-19-3-6-22(7-4-19)34-26-25-20(9-11-32-27(25)39)17-24(36-26)35-23-8-5-21(18-33-23)28(29,30)31/h3-9,11,17-18H,2,10,12-16H2,1H3,(H,32,39)(H2,33,34,35,36).
What are the key properties of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one?
8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one has a molecular weight of 537.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58166706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).