tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C26H34FN7O4 — CID 22346715

About tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346715) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 22346715
• Molecular Formula: C26H34FN7O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.27
• IUPAC Name: tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C26H34FN7O4/c1-25(2,3)37-23(35)31-18-8-7-15(13-17(18)27)20-19-21(28)29-14-30-22(19)34(32-20)16-9-11-33(12-10-16)24(36)38-26(4,5)6/h7-8,13-14,16H,9-12H2,1-6H3,(H,31,35)(H2,28,29,30)
• InChIKey: YICXNGIZHCCBNQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346715) is tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncnc(N)c23)cc1F.

What is the InChIKey of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is YICXNGIZHCCBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-25(2,3)37-23(35)31-18-8-7-15(13-17(18)27)20-19-21(28)29-14-30-22(19)34(32-20)16-9-11-33(12-10-16)24(36)38-26(4,5)6/h7-8,13-14,16H,9-12H2,1-6H3,(H,31,35)(H2,28,29,30).

What are the key properties of tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).