tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C26H23N9O2 — CID 162683264

About tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683264) has the molecular formula C26H23N9O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• PubChem CID: 162683264
• Molecular Formula: C26H23N9O2
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.20
• IUPAC Name: tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ncc[nH]5)n4)n3)ccc21
• InChI: InChI=1S/C26H23N9O2/c1-26(2,3)37-25(36)35-21-7-5-17(14-18(21)15-32-35)4-6-19-8-10-29-23(33-19)20-9-11-30-24(34-20)31-16-22-27-12-13-28-22/h5,7-15H,16H2,1-3H3,(H,27,28)(H,30,31,34)
• InChIKey: HAXFPQLPHBUPQS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683264) is tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ncc[nH]5)n4)n3)ccc21.

What is the InChIKey of tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The InChIKey is HAXFPQLPHBUPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O2/c1-26(2,3)37-25(36)35-21-7-5-17(14-18(21)15-32-35)4-6-19-8-10-29-23(33-19)20-9-11-30-24(34-20)31-16-22-27-12-13-28-22/h5,7-15H,16H2,1-3H3,(H,27,28)(H,30,31,34).

What are the key properties of tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).