N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine

C23H27F3N6 — CID 176726167

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine
SMILESCCN1CCN(c2cnc3cncc(NC(C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H27F3N6/c1-3-31-4-6-32(7-5-31)19-11-20-21(29-12-19)13-28-14-22(20)30-15(2)16-8-17(23(24,25)26)10-18(27)9-16/h8-15,30H,3-7,27H2,1-2H3
InChIKeyJKIVBTZENLOVOQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.55
Rot. Bonds5

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine (PubChem CID 176726167) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine
PubChem CID176726167
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine
SMILESCCN1CCN(c2cnc3cncc(NC(C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIInChI=1S/C23H27F3N6/c1-3-31-4-6-32(7-5-31)19-11-20-21(29-12-19)13-28-14-22(20)30-15(2)16-8-17(23(24,25)26)10-18(27)9-16/h8-15,30H,3-7,27H2,1-2H3
InChIKeyJKIVBTZENLOVOQ-UHFFFAOYSA-N
XLogP4.55
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-3-Pyridinyl-9-acridinamine
CID 53313
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
Zgwatinib
CID 50997095
4-(4-Methylpiperazino)-2-(4-pyridyl)quinoline
CID 453071
1,6-Hexanediamine, N,N'-di-4-quinolinyl-
CID 151778
1,8-Octanediamine, N,N'-di-4-quinolinyl-
CID 151780
[4-(4-Methylpiperazinyl)phenyl]-4-quinolylamine
CID 4567175
3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
CID 118310209
(R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(pyrazin-2-yl)quinoline
CID 46890476
5-[(4R,9aR)-4-methyl-8-(5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192092
4-Piperidin-1-YL-2-pyridin-2-YL-quinoline
CID 2818423

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine (CID 176726167) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine is CCN1CCN(c2cnc3cncc(NC(C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine?
The InChIKey is JKIVBTZENLOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6/c1-3-31-4-6-32(7-5-31)19-11-20-21(29-12-19)13-28-14-22(20)30-15(2)16-8-17(23(24,25)26)10-18(27)9-16/h8-15,30H,3-7,27H2,1-2H3.
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine has a molecular weight of 444.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine is sourced from PubChem (CID 176726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).