3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde

C28H22ClN5O2 — CID 123656456

About 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde

3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde (PubChem CID 123656456) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
• PubChem CID: 123656456
• Molecular Formula: C28H22ClN5O2
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
• SMILES: CC(Nc1nc(N)ncc1-c1cccc(C=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H22ClN5O2/c1-17(32-26-22(15-31-28(30)33-26)19-8-5-7-18(13-19)16-35)24-14-20-9-6-12-23(29)25(20)27(36)34(24)21-10-3-2-4-11-21/h2-17H,1H3,(H3,30,31,32,33)
• InChIKey: KXGKPRSOBUCSAB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde?

The IUPAC name of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde (CID 123656456) is 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde.

What is the SMILES notation for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde?

The canonical SMILES for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde is CC(Nc1nc(N)ncc1-c1cccc(C=O)c1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde?

The InChIKey is KXGKPRSOBUCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c1-17(32-26-22(15-31-28(30)33-26)19-8-5-7-18(13-19)16-35)24-14-20-9-6-12-23(29)25(20)27(36)34(24)21-10-3-2-4-11-21/h2-17H,1H3,(H3,30,31,32,33).

What are the key properties of 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde?

3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde has a molecular weight of 495.97 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 123656456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).