tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate

C38H47N7O3 — CID 169275319

About tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate

tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 169275319) has the molecular formula C38H47N7O3 and a molecular weight of 649.84 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 169275319
• Molecular Formula: C38H47N7O3
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.37
• IUPAC Name: tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc3cccc(-c4ccc(C(=O)N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc4)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C38H47N7O3/c1-25-21-31(15-16-33(25)43-19-17-42(7)18-20-43)40-36-39-22-30-9-8-10-32(34(30)41-36)28-11-13-29(14-12-28)35(46)44-23-26(2)45(27(3)24-44)37(47)48-38(4,5)6/h8-16,21-22,26-27H,17-20,23-24H2,1-7H3,(H,39,40,41)/t26-,27+
• InChIKey: JEGFRACPCOFWAZ-MKPDMIMOSA-N
• XLogP: 6.57
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate (CID 169275319) is tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate is Cc1cc(Nc2ncc3cccc(-c4ccc(C(=O)N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc4)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate?

The InChIKey is JEGFRACPCOFWAZ-MKPDMIMOSA-N. The full InChI is InChI=1S/C38H47N7O3/c1-25-21-31(15-16-33(25)43-19-17-42(7)18-20-43)40-36-39-22-30-9-8-10-32(34(30)41-36)28-11-13-29(14-12-28)35(46)44-23-26(2)45(27(3)24-44)37(47)48-38(4,5)6/h8-16,21-22,26-27H,17-20,23-24H2,1-7H3,(H,39,40,41)/t26-,27+.

What are the key properties of tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate?

tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 649.84 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169275319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).