tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate

C39H54N8O5Si — CID 171431612

About tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 171431612) has the molecular formula C39H54N8O5Si and a molecular weight of 743.00 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
• PubChem CID: 171431612
• Molecular Formula: C39H54N8O5Si
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.40
• IUPAC Name: tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)c2)C1
• InChI: InChI=1S/C39H54N8O5Si/c1-39(2,3)52-38(49)45-30-9-7-8-29(22-30)43-31-14-15-40-33(23-31)37(48)44-28-12-10-27(11-13-28)34-24-32-35(46-16-18-50-19-17-46)41-25-42-36(32)47(34)26-51-20-21-53(4,5)6/h10-15,23-25,29-30H,7-9,16-22,26H2,1-6H3,(H,40,43)(H,44,48)(H,45,49)/t29-,30+/m0/s1
• InChIKey: SHGCNQIMSVROCW-XZWHSSHBSA-N
• XLogP: 7.14
• TPSA: 144.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (CID 171431612) is tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)c2)C1.

What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?

The InChIKey is SHGCNQIMSVROCW-XZWHSSHBSA-N. The full InChI is InChI=1S/C39H54N8O5Si/c1-39(2,3)52-38(49)45-30-9-7-8-29(22-30)43-31-14-15-40-33(23-31)37(48)44-28-12-10-27(11-13-28)34-24-32-35(46-16-18-50-19-17-46)41-25-42-36(32)47(34)26-51-20-21-53(4,5)6/h10-15,23-25,29-30H,7-9,16-22,26H2,1-6H3,(H,40,43)(H,44,48)(H,45,49)/t29-,30+/m0/s1.

What are the key properties of tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 743.00 g/mol, XLogP of 7.14, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-3-[[2-[[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 171431612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).