tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate

C38H56F3N7O4Si — CID 172624058

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

tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 172624058) has the molecular formula C38H56F3N7O4Si and a molecular weight of 759.99 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 172624058
• Molecular Formula: C38H56F3N7O4Si
• Molecular Weight: 759.99 g/mol
• Exact Mass: 759.41
• IUPAC Name: tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CC[C@H](C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)C2)CC1
• InChI: InChI=1S/C38H56F3N7O4Si/c1-37(2,3)52-36(49)46-15-12-30(13-16-46)47-14-11-28(24-47)33(38(39,40)41)44-29-9-7-27(8-10-29)32-23-31-34(45-17-19-50-20-18-45)42-25-43-35(31)48(32)26-51-21-22-53(4,5)6/h7-10,23,25,28,30,33,44H,11-22,24,26H2,1-6H3/t28-,33?/m0/s1
• InChIKey: XKVRXIKLINXBBU-YCIOTGQKSA-N
• XLogP: 7.31
• TPSA: 97.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.99
LogP ≤ 5	7.31
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 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate (CID 172624058) is tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC[C@H](C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)C2)CC1.

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

The InChIKey is XKVRXIKLINXBBU-YCIOTGQKSA-N. The full InChI is InChI=1S/C38H56F3N7O4Si/c1-37(2,3)52-36(49)46-15-12-30(13-16-46)47-14-11-28(24-47)33(38(39,40)41)44-29-9-7-27(8-10-29)32-23-31-34(45-17-19-50-20-18-45)42-25-43-35(31)48(32)26-51-21-22-53(4,5)6/h7-10,23,25,28,30,33,44H,11-22,24,26H2,1-6H3/t28-,33?/m0/s1.

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

tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 759.99 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S)-3-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172624058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).