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

C28H25Cl2N5O2 — CID 156556008

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

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide (PubChem CID 156556008) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 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.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
• PubChem CID: 156556008
• Molecular Formula: C28H25Cl2N5O2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cnc(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C28H25Cl2N5O2/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/h4-6,8,12-16H,10-11H2,1-3H3,(H2,31,32)(H,34,36)
• InChIKey: FKHKUTVXVKNLPX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide (CID 156556008) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide.

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?

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

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?

The InChIKey is FKHKUTVXVKNLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2/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/h4-6,8,12-16H,10-11H2,1-3H3,(H2,31,32)(H,34,36).

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?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide has a molecular weight of 534.45 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 156556008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).