2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C49H61F3N14O13 — CID 159339746

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 159339746) has the molecular formula C49H61F3N14O13 and a molecular weight of 1111.11 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 159339746
• Molecular Formula: C49H61F3N14O13
• Molecular Weight: 1111.11 g/mol
• Exact Mass: 1110.45
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CNC(=O)C(F)(F)F.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N7O7.C23H26F3N7O6/c1-17-7-10-32(20(34)6-9-27)15-19(17)31(5)22-18-8-11-33(23(18)30-16-29-22)25(37)39-13-12-38-21(35)14-28-24(36)40-26(2,3)4;1-14-4-7-32(17(34)3-6-27)12-16(14)31(2)19-15-5-8-33(20(15)30-13-29-19)22(37)39-10-9-38-18(35)11-28-21(36)23(24,25)26/h8,11,16-17,19H,6-7,10,12-15H2,1-5H3,(H,28,36);5,8,13-14,16H,3-4,7,9-12H2,1-2H3,(H,28,36)/t17-,19+;14-,16+/m11/s1
• InChIKey: LFZKDZMVFSLWIK-UFVYMFNHSA-N
• XLogP: 3.30
• TPSA: 328.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.11
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 159339746) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CNC(=O)C(F)(F)F.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is LFZKDZMVFSLWIK-UFVYMFNHSA-N. The full InChI is InChI=1S/C26H35N7O7.C23H26F3N7O6/c1-17-7-10-32(20(34)6-9-27)15-19(17)31(5)22-18-8-11-33(23(18)30-16-29-22)25(37)39-13-12-38-21(35)14-28-24(36)40-26(2,3)4;1-14-4-7-32(17(34)3-6-27)12-16(14)31(2)19-15-5-8-33(20(15)30-13-29-19)22(37)39-10-9-38-18(35)11-28-21(36)23(24,25)26/h8,11,16-17,19H,6-7,10,12-15H2,1-5H3,(H,28,36);5,8,13-14,16H,3-4,7,9-12H2,1-2H3,(H,28,36)/t17-,19+;14-,16+/m11/s1.

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 1111.11 g/mol, XLogP of 3.30, 16 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159339746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).