1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol

C25H28ClFN4O2 — CID 167104055

About 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol

1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol (PubChem CID 167104055) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol
• PubChem CID: 167104055
• Molecular Formula: C25H28ClFN4O2
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol
• SMILES: CCN(CC)CC(O)CNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1F
• InChI: InChI=1S/C25H28ClFN4O2/c1-3-31(4-2)15-19(32)14-30-25(33)21-10-6-16(11-23(21)27)5-9-20-22-12-18(26)8-7-17(22)13-29-24(20)28/h6-8,10-13,19,25,30,32-33H,3-4,14-15H2,1-2H3,(H2,28,29)
• InChIKey: KCXPBIWPRHRZEI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 94.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol?

The IUPAC name of 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol (CID 167104055) is 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol.

What is the SMILES notation for 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol?

The canonical SMILES for 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol is CCN(CC)CC(O)CNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1F.

What is the InChIKey of 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol?

The InChIKey is KCXPBIWPRHRZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-3-31(4-2)15-19(32)14-30-25(33)21-10-6-16(11-23(21)27)5-9-20-22-12-18(26)8-7-17(22)13-29-24(20)28/h6-8,10-13,19,25,30,32-33H,3-4,14-15H2,1-2H3,(H2,28,29).

What are the key properties of 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol?

1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol has a molecular weight of 470.98 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 167104055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).