2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C29H24N6O2 — CID 78047056

About 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047056) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 78047056
• Molecular Formula: C29H24N6O2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.20
• IUPAC Name: 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: COc1ccc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cc1
• InChI: InChI=1S/C29H24N6O2/c1-18(33-27-21(16-30)17-32-29(31)34-27)25-15-20-7-6-10-24(19-11-13-23(37-2)14-12-19)26(20)28(36)35(25)22-8-4-3-5-9-22/h3-15,17-18H,1-2H3,(H3,31,32,33,34)
• InChIKey: DLIYXLXHKDPUPF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 118.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047056) is 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is COc1ccc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cc1.

What is the InChIKey of 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is DLIYXLXHKDPUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-18(33-27-21(16-30)17-32-29(31)34-27)25-15-20-7-6-10-24(19-11-13-23(37-2)14-12-19)26(20)28(36)35(25)22-8-4-3-5-9-22/h3-15,17-18H,1-2H3,(H3,31,32,33,34).

What are the key properties of 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?

2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 488.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).