5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline

C40H35FN6 — CID 123955592

IUPAC5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1ccc(-c2cccnc2-c2ccc(-c3cnc(-c4ccc(F)c(C)c4)c(-c4ccc(/C=N/[H])c(NC)c4)c3)c(C)c2)cc1NC
InChIInChI=1S/C40H35FN6/c1-24-16-28(39-34(6-5-15-46-39)26-7-9-30(21-42)37(19-26)44-3)11-13-33(24)32-18-35(27-8-10-31(22-43)38(20-27)45-4)40(47-23-32)29-12-14-36(41)25(2)17-29/h5-23,42-45H,1-4H3/b42-21+,43-22+
InChIKeyASWROTOKXRXLQN-GIGPFYCNSA-N
MW618.76 g/mol
LogP9.65
Rot. Bonds9

About 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline

5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline (PubChem CID 123955592) has the molecular formula C40H35FN6 and a molecular weight of 618.76 g/mol. Its IUPAC name is 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline.

Molecular Properties

Compound Name5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline
PubChem CID123955592
Molecular FormulaC40H35FN6
Molecular Weight618.76 g/mol
Exact Mass618.29
IUPAC Name5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1ccc(-c2cccnc2-c2ccc(-c3cnc(-c4ccc(F)c(C)c4)c(-c4ccc(/C=N/[H])c(NC)c4)c3)c(C)c2)cc1NC
InChIInChI=1S/C40H35FN6/c1-24-16-28(39-34(6-5-15-46-39)26-7-9-30(21-42)37(19-26)44-3)11-13-33(24)32-18-35(27-8-10-31(22-43)38(20-27)45-4)40(47-23-32)29-12-14-36(41)25(2)17-29/h5-23,42-45H,1-4H3/b42-21+,43-22+
InChIKeyASWROTOKXRXLQN-GIGPFYCNSA-N
XLogP9.65
TPSA97.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline with MolForge

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Related Compounds

BC-1215
CID 72201045
Quinoprazine
CID 159481
Benzene-1,4-diamine, N-(benzo(g)quinolin-4-yl)-N'-(propan-2-yl)-
CID 182785
6,10-Diaza-1,5(1,4)-diquinolin-1-iuma-3(1,3),8(1,4)-dibenzenacyclodecaphane-11,51-diium
CID 656733
N-(2-phenylethyl)benzo[g]quinolin-4-amine
CID 1380898
2-(4-fluorophenyl)-6-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-indole
CID 44565046
N-[(3S)-azepan-3-yl]-7-(2,6-difluorophenyl)isoquinolin-5-amine
CID 156009681
7-phenyl-N-[(3S)-piperidin-3-yl]isoquinolin-5-amine
CID 156011444
7-(4-amino-2,5-difluorophenyl)-N-[(3S)-azepan-3-yl]isoquinolin-5-amine
CID 156012325
7-(4-amino-2,3-difluorophenyl)-N-[(3S)-azepan-3-yl]isoquinolin-5-amine
CID 156013808
7-(4-amino-2-fluorophenyl)-N-[(3S)-azepan-3-yl]isoquinolin-5-amine
CID 156014126
7-(4-aminophenyl)-N-piperidin-3-ylisoquinolin-5-amine
CID 156020678

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline?
The IUPAC name of 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline (CID 123955592) is 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline.
What is the SMILES notation for 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline?
The canonical SMILES for 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1ccc(-c2cccnc2-c2ccc(-c3cnc(-c4ccc(F)c(C)c4)c(-c4ccc(/C=N/[H])c(NC)c4)c3)c(C)c2)cc1NC.
What is the InChIKey of 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline?
The InChIKey is ASWROTOKXRXLQN-GIGPFYCNSA-N. The full InChI is InChI=1S/C40H35FN6/c1-24-16-28(39-34(6-5-15-46-39)26-7-9-30(21-42)37(19-26)44-3)11-13-33(24)32-18-35(27-8-10-31(22-43)38(20-27)45-4)40(47-23-32)29-12-14-36(41)25(2)17-29/h5-23,42-45H,1-4H3/b42-21+,43-22+.
What are the key properties of 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline?
5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline has a molecular weight of 618.76 g/mol, XLogP of 9.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[6-(4-fluoro-3-methylphenyl)-5-[4-methanimidoyl-3-(methylamino)phenyl]-3-pyridinyl]-3-methylphenyl]-3-pyridinyl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 123955592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).