3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine

C56H51Cl4IN10O4 — CID 159653784

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine (PubChem CID 159653784) has the molecular formula C56H51Cl4IN10O4 and a molecular weight of 1196.81 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine
• PubChem CID: 159653784
• Molecular Formula: C56H51Cl4IN10O4
• Molecular Weight: 1196.81 g/mol
• Exact Mass: 1194.19
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine
• SMILES: C#Cc1cc(C(=O)Nc2cnc(OCCN(C)C)c(Cl)c2)ccc1C.Cc1ccc(C(=O)Nc2cnc(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I
• InChI: InChI=1S/C28H25Cl2N5O2.C19H20ClN3O2.C9H6ClIN2/c1-17-4-5-19(27(36)34-22-14-25(30)28(33-16-22)37-11-10-35(2)3)12-18(17)7-9-23-24-13-21(29)8-6-20(24)15-32-26(23)31;1-5-14-10-15(7-6-13(14)2)18(24)22-16-11-17(20)19(21-12-16)25-9-8-23(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8,12-16H,10-11H2,1-3H3,(H2,31,32)(H,34,36);1,6-7,10-12H,8-9H2,2-4H3,(H,22,24);1-4H,(H2,12,13)
• InChIKey: MRXKPCJMNSTMTM-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 186.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.81
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine (CID 159653784) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine is C#Cc1cc(C(=O)Nc2cnc(OCCN(C)C)c(Cl)c2)ccc1C.Cc1ccc(C(=O)Nc2cnc(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine?

The InChIKey is MRXKPCJMNSTMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2.C19H20ClN3O2.C9H6ClIN2/c1-17-4-5-19(27(36)34-22-14-25(30)28(33-16-22)37-11-10-35(2)3)12-18(17)7-9-23-24-13-21(29)8-6-20(24)15-32-26(23)31;1-5-14-10-15(7-6-13(14)2)18(24)22-16-11-17(20)19(21-12-16)25-9-8-23(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8,12-16H,10-11H2,1-3H3,(H2,31,32)(H,34,36);1,6-7,10-12H,8-9H2,2-4H3,(H,22,24);1-4H,(H2,12,13).

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine has a molecular weight of 1196.81 g/mol, XLogP of 11.71, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine is sourced from PubChem (CID 159653784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).