N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide

C25H33N9O4 — CID 58834784

About N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide

N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide (PubChem CID 58834784) has the molecular formula C25H33N9O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide
• PubChem CID: 58834784
• Molecular Formula: C25H33N9O4
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.27
• IUPAC Name: N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide
• SMILES: COCCOc1ccc(N2CCN(CCn3ncc4c(NNC(=O)C5=CCCO5)nc(N)nc43)CC2)cc1
• InChI: InChI=1S/C25H33N9O4/c1-36-15-16-37-19-6-4-18(5-7-19)33-11-8-32(9-12-33)10-13-34-23-20(17-27-34)22(28-25(26)29-23)30-31-24(35)21-3-2-14-38-21/h3-7,17H,2,8-16H2,1H3,(H,31,35)(H3,26,28,29,30)
• InChIKey: NOKHAHOEZCPSTH-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide?

The IUPAC name of N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide (CID 58834784) is N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide.

What is the SMILES notation for N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide?

The canonical SMILES for N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide is COCCOc1ccc(N2CCN(CCn3ncc4c(NNC(=O)C5=CCCO5)nc(N)nc43)CC2)cc1.

What is the InChIKey of N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide?

The InChIKey is NOKHAHOEZCPSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4/c1-36-15-16-37-19-6-4-18(5-7-19)33-11-8-32(9-12-33)10-13-34-23-20(17-27-34)22(28-25(26)29-23)30-31-24(35)21-3-2-14-38-21/h3-7,17H,2,8-16H2,1H3,(H,31,35)(H3,26,28,29,30).

What are the key properties of N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide?

N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide has a molecular weight of 523.60 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-amino-1-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,3-dihydrofuran-5-carbohydrazide is sourced from PubChem (CID 58834784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).