1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea

C22H29N7O — CID 42677283

About 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea

1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea (PubChem CID 42677283) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea
• PubChem CID: 42677283
• Molecular Formula: C22H29N7O
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.24
• IUPAC Name: 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea
• SMILES: Cc1nn(-c2ccccc2)c2nc(C3CC3)nc(NCCNC(=O)NC(C)(C)C)c12
• InChI: InChI=1S/C22H29N7O/c1-14-17-19(23-12-13-24-21(30)27-22(2,3)4)25-18(15-10-11-15)26-20(17)29(28-14)16-8-6-5-7-9-16/h5-9,15H,10-13H2,1-4H3,(H,23,25,26)(H2,24,27,30)
• InChIKey: ISJYOFHUWQQGDN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea?

The IUPAC name of 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea (CID 42677283) is 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea is Cc1nn(-c2ccccc2)c2nc(C3CC3)nc(NCCNC(=O)NC(C)(C)C)c12.

What is the InChIKey of 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea?

The InChIKey is ISJYOFHUWQQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-14-17-19(23-12-13-24-21(30)27-22(2,3)4)25-18(15-10-11-15)26-20(17)29(28-14)16-8-6-5-7-9-16/h5-9,15H,10-13H2,1-4H3,(H,23,25,26)(H2,24,27,30).

What are the key properties of 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea?

1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 407.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 42677283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).