4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide

C29H18Cl2FN5O2 — CID 134276791

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)c(F)c2)c1Cl
InChIInChI=1S/C29H18Cl2FN5O2/c30-19-7-6-18-15-36-27(33)21(22(18)13-19)9-3-16-1-4-17(5-2-16)29(38)37-24-10-8-20(14-23(24)32)39-25-11-12-35-28(34)26(25)31/h1-2,4-8,10-15H,(H2,33,36)(H2,34,35)(H,37,38)
InChIKeyRDXUTQISIISCIM-UHFFFAOYSA-N
MW558.40 g/mol
LogP6.68
Rot. Bonds4

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide (PubChem CID 134276791) has the molecular formula C29H18Cl2FN5O2 and a molecular weight of 558.40 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide
PubChem CID134276791
Molecular FormulaC29H18Cl2FN5O2
Molecular Weight558.40 g/mol
Exact Mass557.08
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)c(F)c2)c1Cl
InChIInChI=1S/C29H18Cl2FN5O2/c30-19-7-6-18-15-36-27(33)21(22(18)13-19)9-3-16-1-4-17(5-2-16)29(38)37-24-10-8-20(14-23(24)32)39-25-11-12-35-28(34)26(25)31/h1-2,4-8,10-15H,(H2,33,36)(H2,34,35)(H,37,38)
InChIKeyRDXUTQISIISCIM-UHFFFAOYSA-N
XLogP6.68
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide (CID 134276791) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide is Nc1nccc(Oc2ccc(NC(=O)c3ccc(C#Cc4c(N)ncc5ccc(Cl)cc45)cc3)c(F)c2)c1Cl.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide?
The InChIKey is RDXUTQISIISCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2FN5O2/c30-19-7-6-18-15-36-27(33)21(22(18)13-19)9-3-16-1-4-17(5-2-16)29(38)37-24-10-8-20(14-23(24)32)39-25-11-12-35-28(34)26(25)31/h1-2,4-8,10-15H,(H2,33,36)(H2,34,35)(H,37,38).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide has a molecular weight of 558.40 g/mol, XLogP of 6.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-2-fluorophenyl]benzamide is sourced from PubChem (CID 134276791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).