Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C₃₄H₄₃N₇O₃Si — CID 171755698

About Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 171755698) has the molecular formula C₃₄H₄₃N₇O₃Si and a molecular weight of 625.85 g/mol. Its IUPAC name is tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• PubChem CID: 171755698
• Molecular Formula: C₃₄H₄₃N₇O₃Si
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.32
• IUPAC Name: tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• SMILES: CCC1(O[Si](C)(C)C)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC54CC4)ncc3C#N)nc21
• InChI: InChI=1S/C34H43N7O3Si/c1-8-34(44-45(5,6)7)14-13-22-9-12-27(38-28(22)34)39-29-24(18-35)19-36-30(40-29)37-25-10-11-26-23(17-25)20-41(21-33(26)15-16-33)31(42)43-32(2,3)4/h9-12,17,19H,8,13-16,20-21H2,1-7H3,(H2,36,37,38,39,40)
• InChIKey: GODHNIRUOCTFFN-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 125.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The IUPAC name of Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 171755698) is tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is CCC1(O[Si](C)(C)C)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC54CC4)ncc3C#N)nc21.

What is the InChIKey of Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The InChIKey is GODHNIRUOCTFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3Si/c1-8-34(44-45(5,6)7)14-13-22-9-12-27(38-28(22)34)39-29-24(18-35)19-36-30(40-29)37-25-10-11-26-23(17-25)20-41(21-33(26)15-16-33)31(42)43-32(2,3)4/h9-12,17,19H,8,13-16,20-21H2,1-7H3,(H2,36,37,38,39,40).

What are the key properties of Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 625.85 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 171755698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171755698 — identifiers, structure, computed properties (public domain)

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