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

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide (PubChem CID 160841234) has the molecular formula C56H53Cl2IN10O4 and a molecular weight of 1127.92 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide.

Molecular Properties

Compound Name	3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide
PubChem CID	160841234
Molecular Formula	C56H53Cl2IN10O4
Molecular Weight	1127.92 g/mol
Exact Mass	1126.27
IUPAC Name	3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide
SMILES	C#Cc1cc(C(=O)Nc2ccc(OCCN(C)C)nc2)ccc1C.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I
InChI	InChI=1S/C28H26ClN5O2.C19H21N3O2.C9H6ClIN2/c1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30;1-5-15-12-16(7-6-14(15)2)19(23)21-17-8-9-18(20-13-17)24-11-10-22(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35);1,6-9,12-13H,10-11H2,2-4H3,(H,21,23);1-4H,(H2,12,13)
InChIKey	SIBFBSIYIHAGDQ-UHFFFAOYSA-N
XLogP	10.41
TPSA	186.74 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.92
LogP ≤ 5	10.41
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide (CID 160841234) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide.

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

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide is C#Cc1cc(C(=O)Nc2ccc(OCCN(C)C)nc2)ccc1C.Cc1ccc(C(=O)Nc2ccc(OCCN(C)C)nc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Nc1ncc2ccc(Cl)cc2c1I.

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

The InChIKey is SIBFBSIYIHAGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2.C19H21N3O2.C9H6ClIN2/c1-18-4-5-20(28(35)33-23-9-11-26(31-17-23)36-13-12-34(2)3)14-19(18)7-10-24-25-15-22(29)8-6-21(25)16-32-27(24)30;1-5-15-12-16(7-6-14(15)2)19(23)21-17-8-9-18(20-13-17)24-11-10-22(3)4;10-6-2-1-5-4-13-9(12)8(11)7(5)3-6/h4-6,8-9,11,14-17H,12-13H2,1-3H3,(H2,30,32)(H,33,35);1,6-9,12-13H,10-11H2,2-4H3,(H,21,23);1-4H,(H2,12,13).

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide has a molecular weight of 1127.92 g/mol, XLogP of 10.41, 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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;6-chloro-4-iodoisoquinolin-3-amine;N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-ethynyl-4-methylbenzamide is sourced from PubChem (CID 160841234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).