4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C20H13Br2N7OS — CID 72695028

About 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72695028) has the molecular formula C20H13Br2N7OS and a molecular weight of 559.25 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 72695028
• Molecular Formula: C20H13Br2N7OS
• Molecular Weight: 559.25 g/mol
• Exact Mass: 556.93
• IUPAC Name: 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(Br)n3)csc12
• InChI: InChI=1S/C20H13Br2N7OS/c21-14-6-1-3-10(26-14)7-29-13-5-2-4-12(15(13)18(22)28-29)27-20(30)11-8-31-17-16(11)24-9-25-19(17)23/h1-6,8-9H,7H2,(H,27,30)(H2,23,24,25)
• InChIKey: RIRWJJVJXAVNNR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.25
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72695028) is 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(Br)n3)csc12.

What is the InChIKey of 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is RIRWJJVJXAVNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N7OS/c21-14-6-1-3-10(26-14)7-29-13-5-2-4-12(15(13)18(22)28-29)27-20(30)11-8-31-17-16(11)24-9-25-19(17)23/h1-6,8-9H,7H2,(H,27,30)(H2,23,24,25).

What are the key properties of 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 559.25 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-bromo-1-[(6-bromo-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72695028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).