5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

C96H91Cl4N13O4 — CID 158366300

IUPAC5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESCN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1
InChIInChI=1S/C27H28ClN3O2.C24H24ClN3O.C23H19ClN4.C22H20ClN3O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26;24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;23-18-10-9-17-14-26-22(25)19(20(17)13-18)11-6-15-4-7-16(8-5-15)21(27)3-1-2-12-24/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27);1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);4-5,7-10,13-14H,1-3,12,24H2,(H2,25,26)
InChIKeyGUBMIQUYWZEJAJ-UHFFFAOYSA-N
MW1632.68 g/mol
LogP17.65
Rot. Bonds19

About 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine

5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (PubChem CID 158366300) has the molecular formula C96H91Cl4N13O4 and a molecular weight of 1632.68 g/mol. Its IUPAC name is 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.

Molecular Properties

Compound Name5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
PubChem CID158366300
Molecular FormulaC96H91Cl4N13O4
Molecular Weight1632.68 g/mol
Exact Mass1629.61
IUPAC Name5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
SMILESCN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1
InChIInChI=1S/C27H28ClN3O2.C24H24ClN3O.C23H19ClN4.C22H20ClN3O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26;24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;23-18-10-9-17-14-26-22(25)19(20(17)13-18)11-6-15-4-7-16(8-5-15)21(27)3-1-2-12-24/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27);1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);4-5,7-10,13-14H,1-3,12,24H2,(H2,25,26)
InChIKeyGUBMIQUYWZEJAJ-UHFFFAOYSA-N
XLogP17.65
TPSA283.97 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.68
LogP ≤ 517.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The IUPAC name of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine (CID 158366300) is 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine.
What is the SMILES notation for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The canonical SMILES for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is CN(C)CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCC(O)CN2CCCCC2)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1.
What is the InChIKey of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
The InChIKey is GUBMIQUYWZEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2.C24H24ClN3O.C23H19ClN4.C22H20ClN3O/c28-22-10-9-21-17-30-27(29)24(25(21)16-22)12-6-19-4-7-20(8-5-19)26(33)13-11-23(32)18-31-14-2-1-3-15-31;1-28(2)14-4-3-5-23(29)18-9-6-17(7-10-18)8-13-21-22-15-20(25)12-11-19(22)16-27-24(21)26;24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;23-18-10-9-17-14-26-22(25)19(20(17)13-18)11-6-15-4-7-16(8-5-15)21(27)3-1-2-12-24/h4-5,7-10,16-17,23,32H,1-3,11,13-15,18H2,(H2,29,30);6-7,9-12,15-16H,3-5,14H2,1-2H3,(H2,26,27);1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);4-5,7-10,13-14H,1-3,12,24H2,(H2,25,26).
What are the key properties of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine?
5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine has a molecular weight of 1632.68 g/mol, XLogP of 17.65, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-5-piperidin-1-ylpentan-1-one;6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine is sourced from PubChem (CID 158366300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).