(E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide

C28H30N8O6 — CID 52933584

About (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide

(E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide (PubChem CID 52933584) has the molecular formula C28H30N8O6 and a molecular weight of 574.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
• PubChem CID: 52933584
• Molecular Formula: C28H30N8O6
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.23
• IUPAC Name: (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
• SMILES: CC(C)N1CC2CC1CN2c1ccc(Nc2ncc(-c3coc(C(N)=O)c3)n3ncnc23)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H26N8O2.C4H4O4/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15;5-3(6)1-2-4(7)8/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: BDKQUWHANYQBBR-WLHGVMLRSA-N
• XLogP: 2.61
• TPSA: 192.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide?

The IUPAC name of (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide (CID 52933584) is (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide.

What is the SMILES notation for (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide?

The canonical SMILES for (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide is CC(C)N1CC2CC1CN2c1ccc(Nc2ncc(-c3coc(C(N)=O)c3)n3ncnc23)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide?

The InChIKey is BDKQUWHANYQBBR-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H26N8O2.C4H4O4/c1-14(2)30-10-19-8-18(30)11-31(19)17-5-3-16(4-6-17)29-23-24-27-13-28-32(24)20(9-26-23)15-7-21(22(25)33)34-12-15;5-3(6)1-2-4(7)8/h3-7,9,12-14,18-19H,8,10-11H2,1-2H3,(H2,25,33)(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide?

(E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;4-[8-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 52933584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).