tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate

C30H38N8O3S — CID 166946665

About tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate (PubChem CID 166946665) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate
• PubChem CID: 166946665
• Molecular Formula: C30H38N8O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.28
• IUPAC Name: tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=S)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H38N8O3S/c1-20-12-16-37(25(39)10-14-31)18-24(20)36(5)26-23-13-17-38(27(23)34-19-33-26)28(42)35-22-8-6-21(7-9-22)11-15-32-29(40)41-30(2,3)4/h6-9,13,17,19-20,24H,10-12,15-16,18H2,1-5H3,(H,32,40)(H,35,42)/t20-,24+/m1/s1
• InChIKey: HHQKAKOLJUZWKN-YKSBVNFPSA-N
• XLogP: 4.33
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate (CID 166946665) is tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=S)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate?

The InChIKey is HHQKAKOLJUZWKN-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-20-12-16-37(25(39)10-14-31)18-24(20)36(5)26-23-13-17-38(27(23)34-19-33-26)28(42)35-22-8-6-21(7-9-22)11-15-32-29(40)41-30(2,3)4/h6-9,13,17,19-20,24H,10-12,15-16,18H2,1-5H3,(H,32,40)(H,35,42)/t20-,24+/m1/s1.

What are the key properties of tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate?

tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate has a molecular weight of 590.75 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 166946665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).