tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C28H22F2N8O2 — CID 162683304

About tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683304) has the molecular formula C28H22F2N8O2 and a molecular weight of 540.53 g/mol. Its IUPAC name is tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• PubChem CID: 162683304
• Molecular Formula: C28H22F2N8O2
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.18
• IUPAC Name: tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ccc(F)cn5)n4)n3)cc(F)c21
• InChI: InChI=1S/C28H22F2N8O2/c1-28(2,3)40-27(39)38-24-18(14-35-38)12-17(13-22(24)30)4-6-20-8-10-31-25(36-20)23-9-11-32-26(37-23)34-16-21-7-5-19(29)15-33-21/h5,7-15H,16H2,1-3H3,(H,32,34,37)
• InChIKey: SFVDHCFUECCCSC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
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 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683304) is tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(C#Cc3ccnc(-c4ccnc(NCc5ccc(F)cn5)n4)n3)cc(F)c21.

What is the InChIKey of tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The InChIKey is SFVDHCFUECCCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8O2/c1-28(2,3)40-27(39)38-24-18(14-35-38)12-17(13-22(24)30)4-6-20-8-10-31-25(36-20)23-9-11-32-26(37-23)34-16-21-7-5-19(29)15-33-21/h5,7-15H,16H2,1-3H3,(H,32,34,37).

What are the key properties of tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 540.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).