8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde

C66H58BCl3N20O3 — CID 167679006

About 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde

8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde (PubChem CID 167679006) has the molecular formula C66H58BCl3N20O3 and a molecular weight of 1296.50 g/mol. Its IUPAC name is 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
• PubChem CID: 167679006
• Molecular Formula: C66H58BCl3N20O3
• Molecular Weight: 1296.50 g/mol
• Exact Mass: 1294.42
• IUPAC Name: 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde
• SMILES: CN(C)Cc1cnc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1.CN(c1cccc(-c2cnc(C=O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C23H21ClN8.C22H23BClN5O2.C21H14ClN7O/c1-30(2)13-17-11-26-20(12-25-17)15-5-4-6-18(9-15)31(3)22-19-8-7-16(24)10-21(19)32-14-27-29-23(32)28-22;1-21(2)22(3,4)31-23(30-21)14-7-6-8-16(11-14)28(5)19-17-10-9-15(24)12-18(17)29-13-25-27-20(29)26-19;1-28(16-4-2-3-13(7-16)18-10-23-15(11-30)9-24-18)20-17-6-5-14(22)8-19(17)29-12-25-27-21(29)26-20/h4-12,14H,13H2,1-3H3;6-13H,1-5H3;2-12H,1H3
• InChIKey: VFZBEMWBEDMULP-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 229.29 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.50
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?

The IUPAC name of 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde (CID 167679006) is 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde.

What is the SMILES notation for 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?

The canonical SMILES for 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde is CN(C)Cc1cnc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1.CN(c1cccc(-c2cnc(C=O)cn2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1nc2nncn2c2cc(Cl)ccc12.

What is the InChIKey of 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?

The InChIKey is VFZBEMWBEDMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8.C22H23BClN5O2.C21H14ClN7O/c1-30(2)13-17-11-26-20(12-25-17)15-5-4-6-18(9-15)31(3)22-19-8-7-16(24)10-21(19)32-14-27-29-23(32)28-22;1-21(2)22(3,4)31-23(30-21)14-7-6-8-16(11-14)28(5)19-17-10-9-15(24)12-18(17)29-13-25-27-20(29)26-19;1-28(16-4-2-3-13(7-16)18-10-23-15(11-30)9-24-18)20-17-6-5-14(22)8-19(17)29-12-25-27-21(29)26-20/h4-12,14H,13H2,1-3H3;6-13H,1-5H3;2-12H,1H3.

What are the key properties of 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde?

8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde has a molecular weight of 1296.50 g/mol, XLogP of 12.18, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[3-[5-[(dimethylamino)methyl]pyrazin-2-yl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;5-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]pyrazine-2-carbaldehyde is sourced from PubChem (CID 167679006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).