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

C26H35N7O7 — CID 163832143

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(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-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 163832143) has the molecular formula C26H35N7O7 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(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-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 163832143
• Molecular Formula: C26H35N7O7
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(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)CC1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N7O7/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/h8,11,16-17,19H,6-7,10,12-15H2,1-5H3,(H,28,36)/t17-,19?/m1/s1
• InChIKey: OENJTIQNDQGSHM-DUSLRRAJSA-N
• XLogP: 2.07
• TPSA: 168.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[(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-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 163832143) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(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-[[(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-[[(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)CC1N(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-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is OENJTIQNDQGSHM-DUSLRRAJSA-N. The full InChI is InChI=1S/C26H35N7O7/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/h8,11,16-17,19H,6-7,10,12-15H2,1-5H3,(H,28,36)/t17-,19?/m1/s1.

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(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-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethyl 4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 163832143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).