2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one

C100H87BCl10F2N20O15 — CID 158790264

About 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one

2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one (PubChem CID 158790264) has the molecular formula C100H87BCl10F2N20O15 and a molecular weight of 2235.40 g/mol. Its IUPAC name is 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
• PubChem CID: 158790264
• Molecular Formula: C100H87BCl10F2N20O15
• Molecular Weight: 2235.40 g/mol
• Exact Mass: 2229.50
• IUPAC Name: 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one
• SMILES: COc1ccc(C(O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2Cl)nn1.[2H]c1c(Cl)c([2H])c2nc[nH]c(=O)c2c1[2H].[2H]c1c(N2CCOCC2)c([2H])c2nc[nH]c(=O)c2c1[2H].[2H]c1c(N2CCOCC2)cc2ncnc(-c3cc(C(O)c4ccc(OC)nn4)c(Cl)cc3F)c2c1[2H].[2H]c1c(N2CCOCC2)cc2ncnc(Cl)c2c1[2H].[2H]c1c([2H])c(C#N)c(N)c([2H])c1Cl.[2H]c1c([2H])c(C#N)c([N+](=O)[O-])c([2H])c1Cl.[2H]c1c([2H])c(Cl)c([2H])c([2H])c1Cl.[2H]c1c([2H])c(Cl)c([N+](=O)[O-])c([2H])c1Cl
• InChI: InChI=1S/C24H21ClFN5O3.C18H21BClFN2O4.C12H12ClN3O.C12H13N3O2.C8H5ClN2O.C7H3ClN2O2.C7H5ClN2.C6H3Cl2NO2.C6H4Cl2/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31;1-17(2)18(3,4)27-19(26-17)11-8-10(12(20)9-13(11)21)16(24)14-6-7-15(25-5)23-22-14;13-12-10-2-1-9(7-11(10)14-8-15-12)16-3-5-17-6-4-16;16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-6-2-1-5(4-9)7(3-6)10(11)12;8-6-2-1-5(4-9)7(10)3-6;7-4-1-2-5(8)6(3-4)9(10)11;7-5-1-2-6(8)4-3-5/h2-5,10-13,24,32H,6-9H2,1H3;6-9,16,24H,1-5H3;1-2,7-8H,3-6H2;1-2,7-8H,3-6H2,(H,13,14,16);1-4H,(H,10,11,12);1-3H;1-3H,10H2;1-3H;1-4H/i2D,3D;;1D,2D;1D,2D,7D;4*1D,2D,3D;1D,2D,3D,4D
• InChIKey: ISELLFGCPJCILK-NHOBNWIKSA-N
• XLogP: 20.73
• TPSA: 469.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.40
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?

The IUPAC name of 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one (CID 158790264) is 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one.

What is the SMILES notation for 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?

The canonical SMILES for 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one is COc1ccc(C(O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2Cl)nn1.[2H]c1c(Cl)c([2H])c2nc[nH]c(=O)c2c1[2H].[2H]c1c(N2CCOCC2)c([2H])c2nc[nH]c(=O)c2c1[2H].[2H]c1c(N2CCOCC2)cc2ncnc(-c3cc(C(O)c4ccc(OC)nn4)c(Cl)cc3F)c2c1[2H].[2H]c1c(N2CCOCC2)cc2ncnc(Cl)c2c1[2H].[2H]c1c([2H])c(C#N)c(N)c([2H])c1Cl.[2H]c1c([2H])c(C#N)c([N+](=O)[O-])c([2H])c1Cl.[2H]c1c([2H])c(Cl)c([2H])c([2H])c1Cl.[2H]c1c([2H])c(Cl)c([N+](=O)[O-])c([2H])c1Cl.

What is the InChIKey of 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?

The InChIKey is ISELLFGCPJCILK-NHOBNWIKSA-N. The full InChI is InChI=1S/C24H21ClFN5O3.C18H21BClFN2O4.C12H12ClN3O.C12H13N3O2.C8H5ClN2O.C7H3ClN2O2.C7H5ClN2.C6H3Cl2NO2.C6H4Cl2/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31;1-17(2)18(3,4)27-19(26-17)11-8-10(12(20)9-13(11)21)16(24)14-6-7-15(25-5)23-22-14;13-12-10-2-1-9(7-11(10)14-8-15-12)16-3-5-17-6-4-16;16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-6-2-1-5(4-9)7(3-6)10(11)12;8-6-2-1-5(4-9)7(10)3-6;7-4-1-2-5(8)6(3-4)9(10)11;7-5-1-2-6(8)4-3-5/h2-5,10-13,24,32H,6-9H2,1H3;6-9,16,24H,1-5H3;1-2,7-8H,3-6H2;1-2,7-8H,3-6H2,(H,13,14,16);1-4H,(H,10,11,12);1-3H;1-3H,10H2;1-3H;1-4H/i2D,3D;;1D,2D;1D,2D,7D;4*1D,2D,3D;1D,2D,3D,4D.

What are the key properties of 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one?

2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one has a molecular weight of 2235.40 g/mol, XLogP of 20.73, 13 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-3,5,6-trideuteriobenzonitrile;[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;4-(4-chloro-5,6-dideuterioquinazolin-7-yl)morpholine;[2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;4-chloro-2,3,5-trideuterio-6-nitrobenzonitrile;7-chloro-5,6,8-trideuterio-3H-quinazolin-4-one;1,4-dichloro-2,3,5,6-tetradeuteriobenzene;1,4-dichloro-2,3,5-trideuterio-6-nitrobenzene;5,6,8-trideuterio-7-morpholin-4-yl-3H-quinazolin-4-one is sourced from PubChem (CID 158790264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).