(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide

C25H23F6N5O — CID 171089976

IUPAC(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C/N
InChIInChI=1S/C25H23F6N5O/c1-13-5-20-19(3-4-35-22(20)33)14(2)21(13)12-36-23(37)16(9-32)11-34-10-15-6-17(24(26,27)28)8-18(7-15)25(29,30)31/h3-9,11H,10,12,32H2,1-2H3,(H2,33,35)(H,36,37)/b16-9+,34-11+
InChIKeyYTLLFILLYIVCFQ-WETDIZSSSA-N
MW523.48 g/mol
LogP5.20
Rot. Bonds6

About (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide (PubChem CID 171089976) has the molecular formula C25H23F6N5O and a molecular weight of 523.48 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
PubChem CID171089976
Molecular FormulaC25H23F6N5O
Molecular Weight523.48 g/mol
Exact Mass523.18
IUPAC Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C/N
InChIInChI=1S/C25H23F6N5O/c1-13-5-20-19(3-4-35-22(20)33)14(2)21(13)12-36-23(37)16(9-32)11-34-10-15-6-17(24(26,27)28)8-18(7-15)25(29,30)31/h3-9,11H,10,12,32H2,1-2H3,(H2,33,35)(H,36,37)/b16-9+,34-11+
InChIKeyYTLLFILLYIVCFQ-WETDIZSSSA-N
XLogP5.20
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide (CID 171089976) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C/N.
What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The InChIKey is YTLLFILLYIVCFQ-WETDIZSSSA-N. The full InChI is InChI=1S/C25H23F6N5O/c1-13-5-20-19(3-4-35-22(20)33)14(2)21(13)12-36-23(37)16(9-32)11-34-10-15-6-17(24(26,27)28)8-18(7-15)25(29,30)31/h3-9,11H,10,12,32H2,1-2H3,(H2,33,35)(H,36,37)/b16-9+,34-11+.
What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide has a molecular weight of 523.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[3,5-bis(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).