4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide

C64H58ClF6N11O4 — CID 134276736

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide
SMILESCOc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc(CN4CCN(Cc5ccc(NC(=O)c6cc(C#Cc7c(N)ncc8ccc(Cl)cc78)c(C)cn6)cc5C(F)(F)F)CC4)c3C)c2cc1OC
InChIInChI=1S/C64H58ClF6N11O4/c1-38-32-73-57(26-40(38)9-14-50-51-27-47(65)11-6-42(51)33-74-60(50)72)62(84)78-49-13-8-44(54(29-49)64(69,70)71)35-81-20-22-82(23-21-81)36-46-25-45(24-41(39(46)2)10-15-55-52-30-58(85-4)59(86-5)31-56(52)76-37-75-55)61(83)77-48-12-7-43(53(28-48)63(66,67)68)34-80-18-16-79(3)17-19-80/h6-8,11-13,24-33,37H,16-23,34-36H2,1-5H3,(H2,72,74)(H,77,83)(H,78,84)
InChIKeyLFJXITQKMRFFLF-UHFFFAOYSA-N
MW1194.68 g/mol
LogP10.85
Rot. Bonds12

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide (PubChem CID 134276736) has the molecular formula C64H58ClF6N11O4 and a molecular weight of 1194.68 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide
PubChem CID134276736
Molecular FormulaC64H58ClF6N11O4
Molecular Weight1194.68 g/mol
Exact Mass1193.43
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide
SMILESCOc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc(CN4CCN(Cc5ccc(NC(=O)c6cc(C#Cc7c(N)ncc8ccc(Cl)cc78)c(C)cn6)cc5C(F)(F)F)CC4)c3C)c2cc1OC
InChIInChI=1S/C64H58ClF6N11O4/c1-38-32-73-57(26-40(38)9-14-50-51-27-47(65)11-6-42(51)33-74-60(50)72)62(84)78-49-13-8-44(54(29-49)64(69,70)71)35-81-20-22-82(23-21-81)36-46-25-45(24-41(39(46)2)10-15-55-52-30-58(85-4)59(86-5)31-56(52)76-37-75-55)61(83)77-48-12-7-43(53(28-48)63(66,67)68)34-80-18-16-79(3)17-19-80/h6-8,11-13,24-33,37H,16-23,34-36H2,1-5H3,(H2,72,74)(H,77,83)(H,78,84)
InChIKeyLFJXITQKMRFFLF-UHFFFAOYSA-N
XLogP10.85
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.68
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide (CID 134276736) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide is COc1cc2ncnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cc(CN4CCN(Cc5ccc(NC(=O)c6cc(C#Cc7c(N)ncc8ccc(Cl)cc78)c(C)cn6)cc5C(F)(F)F)CC4)c3C)c2cc1OC.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide?
The InChIKey is LFJXITQKMRFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58ClF6N11O4/c1-38-32-73-57(26-40(38)9-14-50-51-27-47(65)11-6-42(51)33-74-60(50)72)62(84)78-49-13-8-44(54(29-49)64(69,70)71)35-81-20-22-82(23-21-81)36-46-25-45(24-41(39(46)2)10-15-55-52-30-58(85-4)59(86-5)31-56(52)76-37-75-55)61(83)77-48-12-7-43(53(28-48)63(66,67)68)34-80-18-16-79(3)17-19-80/h6-8,11-13,24-33,37H,16-23,34-36H2,1-5H3,(H2,72,74)(H,77,83)(H,78,84).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide has a molecular weight of 1194.68 g/mol, XLogP of 10.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 134276736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).