[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium

C31H39N8O4+ — CID 170101305

About [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium

[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium (PubChem CID 170101305) has the molecular formula C31H39N8O4+ and a molecular weight of 587.71 g/mol. Its IUPAC name is [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium.

Molecular Properties

• Compound Name: [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium
• PubChem CID: 170101305
• Molecular Formula: C31H39N8O4+
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.31
• IUPAC Name: [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium
• SMILES: C[C@@H]1CCN(C(=O)CC#N)CC1/C=[N+](\C)c1ncnc2c1ccn2C(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H38N8O4/c1-21-12-16-38(26(40)10-14-32)19-23(21)18-37(5)27-25-13-17-39(28(25)35-20-34-27)29(41)36-24-8-6-22(7-9-24)11-15-33-30(42)43-31(2,3)4/h6-9,13,17-18,20-21,23H,10-12,15-16,19H2,1-5H3,(H-,33,36,41,42)/p+1/b37-18+/t21-,23?/m1/s1
• InChIKey: KACVVHPVPZQRMA-ZPLCOAGRSA-O
• XLogP: 4.32
• TPSA: 145.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium?

The IUPAC name of [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium (CID 170101305) is [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium.

What is the SMILES notation for [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium?

The canonical SMILES for [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium is C[C@@H]1CCN(C(=O)CC#N)CC1/C=[N+](\C)c1ncnc2c1ccn2C(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium?

The InChIKey is KACVVHPVPZQRMA-ZPLCOAGRSA-O. The full InChI is InChI=1S/C31H38N8O4/c1-21-12-16-38(26(40)10-14-32)19-23(21)18-37(5)27-25-13-17-39(28(25)35-20-34-27)29(41)36-24-8-6-22(7-9-24)11-15-33-30(42)43-31(2,3)4/h6-9,13,17-18,20-21,23H,10-12,15-16,19H2,1-5H3,(H-,33,36,41,42)/p+1/b37-18+/t21-,23?/m1/s1.

What are the key properties of [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium?

[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium has a molecular weight of 587.71 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]methylidene-methyl-[7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]azanium is sourced from PubChem (CID 170101305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).