2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one

C105H85N27O5S2 — CID 157331500

About 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one

2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 157331500) has the molecular formula C105H85N27O5S2 and a molecular weight of 1869.15 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one
• PubChem CID: 157331500
• Molecular Formula: C105H85N27O5S2
• Molecular Weight: 1869.15 g/mol
• Exact Mass: 1867.67
• IUPAC Name: 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one
• SMILES: C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cnn(C)c3)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.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/2C27H22N6OS.C26H20N6O2.C25H21N9O/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;1-16(30-25-22(27-3)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-34-15-19)24(18)26(33)32(23)20-9-5-4-6-10-20;1-15(30-22-16(11-26)12-28-25(27)32-22)23-31-20-10-6-9-19(17-13-29-33(2)14-17)21(20)24(35)34(23)18-7-4-3-5-8-18/h2*5-16H,1-3H3,(H,29,31,32);4-16H,1-2H3,(H,28,30,31);3-10,12-15H,1-2H3,(H3,27,28,30,32)/t3*16-;15-/m0000/s1
• InChIKey: BFIKJVNBWMMLRH-LEXKYSLJSA-N
• XLogP: 21.16
• TPSA: 384.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.15
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one?

The IUPAC name of 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one (CID 157331500) is 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cnn(C)c3)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.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one?

The InChIKey is BFIKJVNBWMMLRH-LEXKYSLJSA-N. The full InChI is InChI=1S/2C27H22N6OS.C26H20N6O2.C25H21N9O/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;1-16(30-25-22(27-3)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-34-15-19)24(18)26(33)32(23)20-9-5-4-6-10-20;1-15(30-22-16(11-26)12-28-25(27)32-22)23-31-20-10-6-9-19(17-13-29-33(2)14-17)21(20)24(35)34(23)18-7-4-3-5-8-18/h2*5-16H,1-3H3,(H,29,31,32);4-16H,1-2H3,(H,28,30,31);3-10,12-15H,1-2H3,(H3,27,28,30,32)/t3*16-;15-/m0000/s1.

What are the key properties of 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one?

2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 1869.15 g/mol, XLogP of 21.16, 20 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-[5-(1-methylpyrazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157331500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).