3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H29F3N6O — CID 155817019

IUPAC3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccc(C#N)cc12
InChIInChI=1S/C33H29F3N6O/c1-21-3-5-24(16-23(21)6-7-25-19-39-31(38)28-10-4-22(18-37)15-29(25)28)32(43)40-27-9-8-26(30(17-27)33(34,35)36)20-42-13-11-41(2)12-14-42/h3-5,8-10,15-17,19H,11-14,20H2,1-2H3,(H2,38,39)(H,40,43)
InChIKeyRODXUXKKQSCHHG-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.42
Rot. Bonds4

About 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155817019) has the molecular formula C33H29F3N6O and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID155817019
Molecular FormulaC33H29F3N6O
Molecular Weight582.63 g/mol
Exact Mass582.24
IUPAC Name3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccc(C#N)cc12
InChIInChI=1S/C33H29F3N6O/c1-21-3-5-24(16-23(21)6-7-25-19-39-31(38)28-10-4-22(18-37)15-29(25)28)32(43)40-27-9-8-26(30(17-27)33(34,35)36)20-42-13-11-41(2)12-14-42/h3-5,8-10,15-17,19H,11-14,20H2,1-2H3,(H2,38,39)(H,40,43)
InChIKeyRODXUXKKQSCHHG-UHFFFAOYSA-N
XLogP5.42
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 155817019) is 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccc(C#N)cc12.
What is the InChIKey of 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RODXUXKKQSCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O/c1-21-3-5-24(16-23(21)6-7-25-19-39-31(38)28-10-4-22(18-37)15-29(25)28)32(43)40-27-9-8-26(30(17-27)33(34,35)36)20-42-13-11-41(2)12-14-42/h3-5,8-10,15-17,19H,11-14,20H2,1-2H3,(H2,38,39)(H,40,43).
What are the key properties of 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-amino-6-cyanoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155817019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).