tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

C28H28N8O4 — CID 162683416

About tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate

tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (PubChem CID 162683416) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• PubChem CID: 162683416
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
• SMILES: CC1(O)CN(C(=O)CNc2nccc(-c3nccc(C#Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)n3)n2)C1
• InChI: InChI=1S/C28H28N8O4/c1-27(2,3)40-26(38)36-22-8-6-18(13-19(22)14-32-36)5-7-20-9-11-29-24(33-20)21-10-12-30-25(34-21)31-15-23(37)35-16-28(4,39)17-35/h6,8-14,39H,15-17H2,1-4H3,(H,30,31,34)
• InChIKey: LEGYQOAFIQVQGC-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 148.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate (CID 162683416) is tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is CC1(O)CN(C(=O)CNc2nccc(-c3nccc(C#Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)n3)n2)C1.

What is the InChIKey of tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

The InChIKey is LEGYQOAFIQVQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-27(2,3)40-26(38)36-22-8-6-18(13-19(22)14-32-36)5-7-20-9-11-29-24(33-20)21-10-12-30-25(34-21)31-15-23(37)35-16-28(4,39)17-35/h6,8-14,39H,15-17H2,1-4H3,(H,30,31,34).

What are the key properties of tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate?

tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate has a molecular weight of 540.58 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate is sourced from PubChem (CID 162683416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).