tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H33FN8O3 — CID 22346681

About tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346681) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 22346681
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ncnc(N)c34)cc2F)c1
• InChI: InChI=1S/C29H33FN8O3/c1-17-6-5-7-19(14-17)34-27(39)35-22-9-8-18(15-21(22)30)24-23-25(31)32-16-33-26(23)38(36-24)20-10-12-37(13-11-20)28(40)41-29(2,3)4/h5-9,14-16,20H,10-13H2,1-4H3,(H2,31,32,33)(H2,34,35,39)
• InChIKey: CWUACXVFBNMINQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346681) is tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is Cc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ncnc(N)c34)cc2F)c1.

What is the InChIKey of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is CWUACXVFBNMINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-17-6-5-7-19(14-17)34-27(39)35-22-9-8-18(15-21(22)30)24-23-25(31)32-16-33-26(23)38(36-24)20-10-12-37(13-11-20)28(40)41-29(2,3)4/h5-9,14-16,20H,10-13H2,1-4H3,(H2,31,32,33)(H2,34,35,39).

What are the key properties of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).