5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C63H57F6N11O2 — CID 134276701

IUPAC5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2ccc(CN3CCN(CCc4cc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C#Cc4cnc(N)c5ccccc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C63H57F6N11O2/c1-40-42(13-16-46-36-74-59(71)55-10-6-4-8-53(46)55)31-49(37-72-40)61(82)76-51-20-18-48(57(34-51)63(67,68)69)39-80-29-27-78(28-30-80)22-21-43-32-44(14-11-41(43)12-15-45-35-73-58(70)54-9-5-3-7-52(45)54)60(81)75-50-19-17-47(56(33-50)62(64,65)66)38-79-25-23-77(2)24-26-79/h3-11,14,17-20,31-37H,21-30,38-39H2,1-2H3,(H2,70,73)(H2,71,74)(H,75,81)(H,76,82)
InChIKeyAUOVIIIHWUUBPL-UHFFFAOYSA-N
MW1114.21 g/mol
LogP10.10
Rot. Bonds11

About 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 134276701) has the molecular formula C63H57F6N11O2 and a molecular weight of 1114.21 g/mol. Its IUPAC name is 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID134276701
Molecular FormulaC63H57F6N11O2
Molecular Weight1114.21 g/mol
Exact Mass1113.46
IUPAC Name5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2ccc(CN3CCN(CCc4cc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C#Cc4cnc(N)c5ccccc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C63H57F6N11O2/c1-40-42(13-16-46-36-74-59(71)55-10-6-4-8-53(46)55)31-49(37-72-40)61(82)76-51-20-18-48(57(34-51)63(67,68)69)39-80-29-27-78(28-30-80)22-21-43-32-44(14-11-41(43)12-15-45-35-73-58(70)54-9-5-3-7-52(45)54)60(81)75-50-19-17-47(56(33-50)62(64,65)66)38-79-25-23-77(2)24-26-79/h3-11,14,17-20,31-37H,21-30,38-39H2,1-2H3,(H2,70,73)(H2,71,74)(H,75,81)(H,76,82)
InChIKeyAUOVIIIHWUUBPL-UHFFFAOYSA-N
XLogP10.10
TPSA161.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.21
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 134276701) is 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2ccc(CN3CCN(CCc4cc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C#Cc4cnc(N)c5ccccc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is AUOVIIIHWUUBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57F6N11O2/c1-40-42(13-16-46-36-74-59(71)55-10-6-4-8-53(46)55)31-49(37-72-40)61(82)76-51-20-18-48(57(34-51)63(67,68)69)39-80-29-27-78(28-30-80)22-21-43-32-44(14-11-41(43)12-15-45-35-73-58(70)54-9-5-3-7-52(45)54)60(81)75-50-19-17-47(56(33-50)62(64,65)66)38-79-25-23-77(2)24-26-79/h3-11,14,17-20,31-37H,21-30,38-39H2,1-2H3,(H2,70,73)(H2,71,74)(H,75,81)(H,76,82).
What are the key properties of 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1114.21 g/mol, XLogP of 10.10, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(1-aminoisoquinolin-4-yl)ethynyl]-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 134276701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).