tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

C35H50N8O4Si — CID 153281685

About tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 153281685) has the molecular formula C35H50N8O4Si and a molecular weight of 674.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• PubChem CID: 153281685
• Molecular Formula: C35H50N8O4Si
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.37
• IUPAC Name: tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• SMILES: CN1CCOCC1c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4C(=O)OC(C)(C)C)n2)nn1C
• InChI: InChI=1S/C35H50N8O4Si/c1-33(2,3)47-32(44)43-21-35(7,22-46-48(10,11)34(4,5)6)25-17-23(16-24(19-36)30(25)43)26-12-13-37-31(38-26)39-29-18-27(42(9)40-29)28-20-45-15-14-41(28)8/h12-13,16-18,28H,14-15,20-22H2,1-11H3,(H,37,38,39,40)/t28?,35-/m1/s1
• InChIKey: KMNJHHWXOZNFCY-LJDFVPJLSA-N
• XLogP: 6.53
• TPSA: 130.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 153281685) is tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is CN1CCOCC1c1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN4C(=O)OC(C)(C)C)n2)nn1C.

What is the InChIKey of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The InChIKey is KMNJHHWXOZNFCY-LJDFVPJLSA-N. The full InChI is InChI=1S/C35H50N8O4Si/c1-33(2,3)47-32(44)43-21-35(7,22-46-48(10,11)34(4,5)6)25-17-23(16-24(19-36)30(25)43)26-12-13-37-31(38-26)39-29-18-27(42(9)40-29)28-20-45-15-14-41(28)8/h12-13,16-18,28H,14-15,20-22H2,1-11H3,(H,37,38,39,40)/t28?,35-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 674.92 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 153281685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).