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

C32H29ClF3N5O — CID 134264411

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C32H29ClF3N5O/c1-20-15-22(4-3-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42)
InChIKeyLORLXMFRADHCJF-UHFFFAOYSA-N
MW592.07 g/mol
LogP6.20
Rot. Bonds4

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

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134264411) has the molecular formula C32H29ClF3N5O and a molecular weight of 592.07 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID134264411
Molecular FormulaC32H29ClF3N5O
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C32H29ClF3N5O/c1-20-15-22(4-3-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42)
InChIKeyLORLXMFRADHCJF-UHFFFAOYSA-N
XLogP6.20
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134264411) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LORLXMFRADHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O/c1-20-15-22(4-3-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 592.07 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134264411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).