3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C65H61F6N11O4 — CID 134277059

IUPAC3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(CCc6ccc(C(=O)Nc7ccc(CN8CCN(C)CC8)c(C(F)(F)F)c7)cc6C#Cc6c(N)ncc7ccccc67)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C65H61F6N11O4/c1-40-9-10-44(31-42(40)16-20-56-53-35-58(85-3)59(86-4)36-57(53)78-63(73)77-56)61(83)75-49-18-14-48(55(33-49)65(69,70)71)39-82-29-27-80(28-30-82)22-21-41-11-12-45(32-43(41)15-19-52-51-8-6-5-7-46(51)37-74-60(52)72)62(84)76-50-17-13-47(54(34-50)64(66,67)68)38-81-25-23-79(2)24-26-81/h5-14,17-18,31-37H,21-30,38-39H2,1-4H3,(H2,72,74)(H,75,83)(H,76,84)(H2,73,77,78)
InChIKeyZEXVKXCWGKTLFP-UHFFFAOYSA-N
MW1174.26 g/mol
LogP10.12
Rot. Bonds13

About 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 134277059) has the molecular formula C65H61F6N11O4 and a molecular weight of 1174.26 g/mol. Its IUPAC name is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID134277059
Molecular FormulaC65H61F6N11O4
Molecular Weight1174.26 g/mol
Exact Mass1173.48
IUPAC Name3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(CCc6ccc(C(=O)Nc7ccc(CN8CCN(C)CC8)c(C(F)(F)F)c7)cc6C#Cc6c(N)ncc7ccccc67)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C65H61F6N11O4/c1-40-9-10-44(31-42(40)16-20-56-53-35-58(85-3)59(86-4)36-57(53)78-63(73)77-56)61(83)75-49-18-14-48(55(33-49)65(69,70)71)39-82-29-27-80(28-30-82)22-21-41-11-12-45(32-43(41)15-19-52-51-8-6-5-7-46(51)37-74-60(52)72)62(84)76-50-17-13-47(54(34-50)64(66,67)68)38-81-25-23-79(2)24-26-81/h5-14,17-18,31-37H,21-30,38-39H2,1-4H3,(H2,72,74)(H,75,83)(H,76,84)(H2,73,77,78)
InChIKeyZEXVKXCWGKTLFP-UHFFFAOYSA-N
XLogP10.12
TPSA180.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.26
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 134277059) is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(CCc6ccc(C(=O)Nc7ccc(CN8CCN(C)CC8)c(C(F)(F)F)c7)cc6C#Cc6c(N)ncc7ccccc67)CC5)c(C(F)(F)F)c4)ccc3C)c2cc1OC.
What is the InChIKey of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ZEXVKXCWGKTLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61F6N11O4/c1-40-9-10-44(31-42(40)16-20-56-53-35-58(85-3)59(86-4)36-57(53)78-63(73)77-56)61(83)75-49-18-14-48(55(33-49)65(69,70)71)39-82-29-27-80(28-30-82)22-21-41-11-12-45(32-43(41)15-19-52-51-8-6-5-7-46(51)37-74-60(52)72)62(84)76-50-17-13-47(54(34-50)64(66,67)68)38-81-25-23-79(2)24-26-81/h5-14,17-18,31-37H,21-30,38-39H2,1-4H3,(H2,72,74)(H,75,83)(H,76,84)(H2,73,77,78).
What are the key properties of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1174.26 g/mol, XLogP of 10.12, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[4-[[4-[2-[2-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 134277059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).