tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate

C34H44N6O5Si — CID 153471907

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate (PubChem CID 153471907) has the molecular formula C34H44N6O5Si and a molecular weight of 644.85 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
• PubChem CID: 153471907
• Molecular Formula: C34H44N6O5Si
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.31
• IUPAC Name: tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
• SMILES: CCOC(=O)c1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4C(=O)OC(C)(C)C)n2)cn1
• InChI: InChI=1S/C34H44N6O5Si/c1-11-43-29(41)27-13-12-24(19-37-27)38-30-36-15-14-26(39-30)22-16-23(18-35)28-25(17-22)34(8,21-44-46(9,10)33(5,6)7)20-40(28)31(42)45-32(2,3)4/h12-17,19H,11,20-21H2,1-10H3,(H,36,38,39)
• InChIKey: SKNOMVLGJTVEHR-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate (CID 153471907) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate is CCOC(=O)c1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO[Si](C)(C)C(C)(C)C)CN4C(=O)OC(C)(C)C)n2)cn1.

What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?

The InChIKey is SKNOMVLGJTVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5Si/c1-11-43-29(41)27-13-12-24(19-37-27)38-30-36-15-14-26(39-30)22-16-23(18-35)28-25(17-22)34(8,21-44-46(9,10)33(5,6)7)20-40(28)31(42)45-32(2,3)4/h12-17,19H,11,20-21H2,1-10H3,(H,36,38,39).

What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate?

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate has a molecular weight of 644.85 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 153471907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).