2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C55H78N14O12 — CID 158942685

About 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 158942685) has the molecular formula C55H78N14O12 and a molecular weight of 1127.31 g/mol. Its IUPAC name is 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 158942685
• Molecular Formula: C55H78N14O12
• Molecular Weight: 1127.31 g/mol
• Exact Mass: 1126.59
• IUPAC Name: 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 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)CCCCCN.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H43N7O7.C25H35N7O5/c1-21-11-15-36(24(38)10-13-31)19-23(21)35(5)26-22-12-16-37(27(22)34-20-33-26)29(41)43-18-17-42-25(39)9-7-6-8-14-32-28(40)44-30(2,3)4;1-18-8-12-31(21(33)7-11-27)16-20(18)30(2)23-19-9-13-32(24(19)29-17-28-23)25(35)37-15-14-36-22(34)6-4-3-5-10-26/h12,16,20-21,23H,6-11,14-15,17-19H2,1-5H3,(H,32,40);9,13,17-18,20H,3-8,10,12,14-16,26H2,1-2H3/t21-,23+;18-,20+/m11/s1
• InChIKey: JKLFXZAKIPGMEC-URCBYBMOSA-N
• XLogP: 5.70
• TPSA: 325.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.31
LogP ≤ 5	5.70
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-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 158942685) is 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 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-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 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)CCCCCN.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)OCCOC(=O)CCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is JKLFXZAKIPGMEC-URCBYBMOSA-N. The full InChI is InChI=1S/C30H43N7O7.C25H35N7O5/c1-21-11-15-36(24(38)10-13-31)19-23(21)35(5)26-22-12-16-37(27(22)34-20-33-26)29(41)43-18-17-42-25(39)9-7-6-8-14-32-28(40)44-30(2,3)4;1-18-8-12-31(21(33)7-11-27)16-20(18)30(2)23-19-9-13-32(24(19)29-17-28-23)25(35)37-15-14-36-22(34)6-4-3-5-10-26/h12,16,20-21,23H,6-11,14-15,17-19H2,1-5H3,(H,32,40);9,13,17-18,20H,3-8,10,12,14-16,26H2,1-2H3/t21-,23+;18-,20+/m11/s1.

What are the key properties of 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 1127.31 g/mol, XLogP of 5.70, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminohexanoyloxy)ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158942685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).