tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate

C37H55N7O5Si — CID 174225570

About tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 174225570) has the molecular formula C37H55N7O5Si and a molecular weight of 705.98 g/mol. Its IUPAC name is tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 174225570
• Molecular Formula: C37H55N7O5Si
• Molecular Weight: 705.98 g/mol
• Exact Mass: 705.40
• IUPAC Name: tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(N2CCC(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C2)C1
• InChI: InChI=1S/C37H55N7O5Si/c1-37(2,3)49-36(46)43-14-7-8-30(24-43)42-15-13-28(23-42)35(45)40-29-11-9-27(10-12-29)32-22-31-33(41-16-18-47-19-17-41)38-25-39-34(31)44(32)26-48-20-21-50(4,5)6/h9-12,22,25,28,30H,7-8,13-21,23-24,26H2,1-6H3,(H,40,45)
• InChIKey: FHTACADKLXIGPN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.98
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate (CID 174225570) is tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2CCC(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C2)C1.

What is the InChIKey of tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?

The InChIKey is FHTACADKLXIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O5Si/c1-37(2,3)49-36(46)43-14-7-8-30(24-43)42-15-13-28(23-42)35(45)40-29-11-9-27(10-12-29)32-22-31-33(41-16-18-47-19-17-41)38-25-39-34(31)44(32)26-48-20-21-50(4,5)6/h9-12,22,25,28,30H,7-8,13-21,23-24,26H2,1-6H3,(H,40,45).

What are the key properties of tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 705.98 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174225570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).