1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one

C81H77Cl2F3N10O4 — CID 157291825

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
SMILESCN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN(C)CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N4O.C24H25N3O2.C23H22ClN3O/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22;1-27(2)13-3-4-22(28)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26);5-6,8-11,14-15H,3-4,13H2,1-2H3,(H2,25,26)
InChIKeyBAWZZACXSSSHOY-UHFFFAOYSA-N
MW1382.47 g/mol
LogP14.07
Rot. Bonds17

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one (PubChem CID 157291825) has the molecular formula C81H77Cl2F3N10O4 and a molecular weight of 1382.47 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
PubChem CID157291825
Molecular FormulaC81H77Cl2F3N10O4
Molecular Weight1382.47 g/mol
Exact Mass1380.55
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one
SMILESCN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN(C)CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N4O.C24H25N3O2.C23H22ClN3O/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22;1-27(2)13-3-4-22(28)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26);5-6,8-11,14-15H,3-4,13H2,1-2H3,(H2,25,26)
InChIKeyBAWZZACXSSSHOY-UHFFFAOYSA-N
XLogP14.07
TPSA201.13 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.47
LogP ≤ 514.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one with MolForge

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Related Compounds

[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 156555988
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[2-(diethylamino)ethyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-piperidin-1-ylethyl)benzamide;3-[2-(3-amino-1-methylisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
CID 161426273
2-[4-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]isoquinolin-1-yl]guanidine
CID 159047194
5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556004
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol
CID 134276914
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
CID 158732374
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
CID 158797792
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291085
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one (CID 157291825) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one is CN(C)CC(O)CCC(=O)c1ccc(C#Cc2cnc(N)c3ccccc23)cc1.CN(C)CCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN1CCN(Cc2ccc(CC(=O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
The InChIKey is BAWZZACXSSSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N4O.C24H25N3O2.C23H22ClN3O/c1-41-14-16-42(17-15-41)22-28-9-5-24(18-31(28)34(36,37)38)19-32(43)26-6-2-23(3-7-26)4-8-27-20-29(21-40-33(27)39)25-10-12-30(35)13-11-25;1-27(2)16-20(28)13-14-23(29)18-10-7-17(8-11-18)9-12-19-15-26-24(25)22-6-4-3-5-21(19)22;1-27(2)13-3-4-22(28)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h2-3,5-7,9-13,18,20-21H,14-17,19,22H2,1H3,(H2,39,40);3-8,10-11,15,20,28H,13-14,16H2,1-2H3,(H2,25,26);5-6,8-11,14-15H,3-4,13H2,1-2H3,(H2,25,26).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one has a molecular weight of 1382.47 g/mol, XLogP of 14.07, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-(dimethylamino)butan-1-one;1-[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-(1-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 157291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).