5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide

C24H23BrN6O2S — CID 69284125

About 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 69284125) has the molecular formula C24H23BrN6O2S and a molecular weight of 539.46 g/mol. Its IUPAC name is 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 69284125
• Molecular Formula: C24H23BrN6O2S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.08
• IUPAC Name: 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)NC(=O)c1sc2nc(-c3ccncc3)nc(-c3cccc(NC(=O)CBr)c3)c2c1N
• InChI: InChI=1S/C24H23BrN6O2S/c1-24(2,3)31-22(33)20-18(26)17-19(14-5-4-6-15(11-14)28-16(32)12-25)29-21(30-23(17)34-20)13-7-9-27-10-8-13/h4-11H,12,26H2,1-3H3,(H,28,32)(H,31,33)
• InChIKey: VVTBJUPHDJFAAS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 69284125) is 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)NC(=O)c1sc2nc(-c3ccncc3)nc(-c3cccc(NC(=O)CBr)c3)c2c1N.

What is the InChIKey of 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is VVTBJUPHDJFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O2S/c1-24(2,3)31-22(33)20-18(26)17-19(14-5-4-6-15(11-14)28-16(32)12-25)29-21(30-23(17)34-20)13-7-9-27-10-8-13/h4-11H,12,26H2,1-3H3,(H,28,32)(H,31,33).

What are the key properties of 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide?

5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 69284125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).