2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)

C79H66N20O3S2 — CID 159223303

About 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)

2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one) (PubChem CID 159223303) has the molecular formula C79H66N20O3S2 and a molecular weight of 1407.67 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one).

Molecular Properties

• Compound Name: 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)
• PubChem CID: 159223303
• Molecular Formula: C79H66N20O3S2
• Molecular Weight: 1407.67 g/mol
• Exact Mass: 1406.51
• IUPAC Name: 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)
• SMILES: Cc1cnc(N)nc1N[C@@H](C)c1nc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/2C27H22N6OS.C25H22N8O/c2*1-16(31-26-22(28-4)14-29-17(2)32-26)23-13-19-9-8-12-21(24-15-30-18(3)35-24)25(19)27(34)33(23)20-10-6-5-7-11-20;1-15-13-27-25(26)32-22(15)30-16(2)23-31-20-10-6-9-19(17-11-12-28-29-14-17)21(20)24(34)33(23)18-7-4-3-5-8-18/h2*5-16H,1-3H3,(H,29,31,32);3-14,16H,1-2H3,(H3,26,27,30,32)/t3*16-/m000/s1
• InChIKey: KRYVPVJMZRZVKQ-PPBPZIMMSA-N
• XLogP: 16.19
• TPSA: 278.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.67
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)?

The IUPAC name of 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one) (CID 159223303) is 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one).

What is the SMILES notation for 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)?

The canonical SMILES for 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one) is Cc1cnc(N)nc1N[C@@H](C)c1nc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)?

The InChIKey is KRYVPVJMZRZVKQ-PPBPZIMMSA-N. The full InChI is InChI=1S/2C27H22N6OS.C25H22N8O/c2*1-16(31-26-22(28-4)14-29-17(2)32-26)23-13-19-9-8-12-21(24-15-30-18(3)35-24)25(19)27(34)33(23)20-10-6-5-7-11-20;1-15-13-27-25(26)32-22(15)30-16(2)23-31-20-10-6-9-19(17-11-12-28-29-14-17)21(20)24(34)33(23)18-7-4-3-5-8-18/h2*5-16H,1-3H3,(H,29,31,32);3-14,16H,1-2H3,(H3,26,27,30,32)/t3*16-/m000/s1.

What are the key properties of 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one)?

2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one) has a molecular weight of 1407.67 g/mol, XLogP of 16.19, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-3-phenyl-5-pyridazin-4-ylquinazolin-4-one;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one) is sourced from PubChem (CID 159223303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).