but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide

C27H42N6O5 — CID 71225969

About but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide

but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 71225969) has the molecular formula C27H42N6O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
• PubChem CID: 71225969
• Molecular Formula: C27H42N6O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.32
• IUPAC Name: but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H38N6O.C4H4O4/c1-22(2,3)17-9-13-28(14-10-17)11-7-8-12-29-20-18(15-26-29)19(24-16-25-20)27-21(30)23(4,5)6;5-3(6)1-2-4(7)8/h15-17H,7-14H2,1-6H3,(H,24,25,27,30);1-2H,(H,5,6)(H,7,8)
• InChIKey: ZEIBMOVDZCNYIY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 150.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?

The IUPAC name of but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide (CID 71225969) is but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?

The canonical SMILES for but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?

The InChIKey is ZEIBMOVDZCNYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.C4H4O4/c1-22(2,3)17-9-13-28(14-10-17)11-7-8-12-29-20-18(15-26-29)19(24-16-25-20)27-21(30)23(4,5)6;5-3(6)1-2-4(7)8/h15-17H,7-14H2,1-6H3,(H,24,25,27,30);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide?

but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 530.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;N-[1-[4-(4-tert-butylpiperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71225969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).