N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide

C64H57ClF6N10O2 — CID 138724565

IUPACN-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCc4ccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)cc4C#Cc4c(N)ncc5ccc(Cl)cc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C64H57ClF6N10O2/c1-40-7-8-44(31-42(40)10-12-46-36-74-59(72)54-6-4-3-5-53(46)54)61(82)76-51-19-15-49(58(34-51)64(69,70)71)39-81-29-27-79(28-30-81)22-21-41-9-11-45(32-43(41)16-20-55-56-33-50(65)17-13-47(56)37-75-60(55)73)62(83)77-52-18-14-48(57(35-52)63(66,67)68)38-80-25-23-78(2)24-26-80/h3-9,11,13-15,17-19,31-37H,21-30,38-39H2,1-2H3,(H2,72,74)(H2,73,75)(H,76,82)(H,77,83)
InChIKeyFZKQTQHLVPGZDF-UHFFFAOYSA-N
MW1147.67 g/mol
LogP11.36
Rot. Bonds11

About N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide

N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide (PubChem CID 138724565) has the molecular formula C64H57ClF6N10O2 and a molecular weight of 1147.67 g/mol. Its IUPAC name is N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide
PubChem CID138724565
Molecular FormulaC64H57ClF6N10O2
Molecular Weight1147.67 g/mol
Exact Mass1146.43
IUPAC NameN-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCc4ccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)cc4C#Cc4c(N)ncc5ccc(Cl)cc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C64H57ClF6N10O2/c1-40-7-8-44(31-42(40)10-12-46-36-74-59(72)54-6-4-3-5-53(46)54)61(82)76-51-19-15-49(58(34-51)64(69,70)71)39-81-29-27-79(28-30-81)22-21-41-9-11-45(32-43(41)16-20-55-56-33-50(65)17-13-47(56)37-75-60(55)73)62(83)77-52-18-14-48(57(35-52)63(66,67)68)38-80-25-23-78(2)24-26-80/h3-9,11,13-15,17-19,31-37H,21-30,38-39H2,1-2H3,(H2,72,74)(H2,73,75)(H,76,82)(H,77,83)
InChIKeyFZKQTQHLVPGZDF-UHFFFAOYSA-N
XLogP11.36
TPSA148.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.67
LogP ≤ 511.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide (CID 138724565) is N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCc4ccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)cc4C#Cc4c(N)ncc5ccc(Cl)cc45)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide?
The InChIKey is FZKQTQHLVPGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57ClF6N10O2/c1-40-7-8-44(31-42(40)10-12-46-36-74-59(72)54-6-4-3-5-53(46)54)61(82)76-51-19-15-49(58(34-51)64(69,70)71)39-81-29-27-79(28-30-81)22-21-41-9-11-45(32-43(41)16-20-55-56-33-50(65)17-13-47(56)37-75-60(55)73)62(83)77-52-18-14-48(57(35-52)63(66,67)68)38-80-25-23-78(2)24-26-80/h3-9,11,13-15,17-19,31-37H,21-30,38-39H2,1-2H3,(H2,72,74)(H2,73,75)(H,76,82)(H,77,83).
What are the key properties of N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide?
N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide has a molecular weight of 1147.67 g/mol, XLogP of 11.36, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylbenzamide is sourced from PubChem (CID 138724565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).