(E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C26H32N8O5 — CID 175845982

About (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

(E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 175845982) has the molecular formula C26H32N8O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175845982
• Molecular Formula: C26H32N8O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(C4CC4)c23)CC[C@@H]1C.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H28N8O.C4H4O4/c1-4-18(31)30-12-15(8-5-13(30)2)25-21-19-17(14-6-7-14)10-23-20(19)27-22(28-21)26-16-9-24-29(3)11-16;5-3(6)1-2-4(7)8/h4,9-11,13-15H,1,5-8,12H2,2-3H3,(H3,23,25,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,15+;/m0./s1
• InChIKey: WETMMPDLKQIOFO-HFRANPBYSA-N
• XLogP: 3.00
• TPSA: 178.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 175845982) is (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(C4CC4)c23)CC[C@@H]1C.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is WETMMPDLKQIOFO-HFRANPBYSA-N. The full InChI is InChI=1S/C22H28N8O.C4H4O4/c1-4-18(31)30-12-15(8-5-13(30)2)25-21-19-17(14-6-7-14)10-23-20(19)27-22(28-21)26-16-9-24-29(3)11-16;5-3(6)1-2-4(7)8/h4,9-11,13-15H,1,5-8,12H2,2-3H3,(H3,23,25,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,15+;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

(E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 536.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175845982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).