2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile

C24H21IN6O — CID 137476699

About 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 137476699) has the molecular formula C24H21IN6O and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
• PubChem CID: 137476699
• Molecular Formula: C24H21IN6O
• Molecular Weight: 536.38 g/mol
• Exact Mass: 536.08
• IUPAC Name: 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
• SMILES: Cc1nc(N)nc(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2I)c1C#N
• InChI: InChI=1S/C24H21IN6O/c1-13-7-6-8-16-11-20(15(3)28-22-17(12-26)14(2)29-24(27)30-22)31(23(32)21(13)16)19-10-5-4-9-18(19)25/h4-11,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1
• InChIKey: KGSYVDSLBHLQDP-HNNXBMFYSA-N
• XLogP: 4.63
• TPSA: 109.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 137476699) is 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2I)c1C#N.

What is the InChIKey of 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?

The InChIKey is KGSYVDSLBHLQDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21IN6O/c1-13-7-6-8-16-11-20(15(3)28-22-17(12-26)14(2)29-24(27)30-22)31(23(32)21(13)16)19-10-5-4-9-18(19)25/h4-11,15H,1-3H3,(H3,27,28,29,30)/t15-/m0/s1.

What are the key properties of 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?

2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 536.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 137476699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).