tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C31H33N7O4S — CID 72695845

About tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 72695845) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 72695845
• Molecular Formula: C31H33N7O4S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.23
• IUPAC Name: tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H33N7O4S/c1-31(2,3)42-30(39)37-13-5-6-21(16-37)38-29-26(28(32)34-18-35-29)27(36-38)20-9-11-22(12-10-20)41-24-8-4-7-23(14-24)40-17-25-15-33-19-43-25/h4,7-12,14-15,18-19,21H,5-6,13,16-17H2,1-3H3,(H2,32,34,35)
• InChIKey: MFUFNTDKMOXQEA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 72695845) is tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is MFUFNTDKMOXQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4S/c1-31(2,3)42-30(39)37-13-5-6-21(16-37)38-29-26(28(32)34-18-35-29)27(36-38)20-9-11-22(12-10-20)41-24-8-4-7-23(14-24)40-17-25-15-33-19-43-25/h4,7-12,14-15,18-19,21H,5-6,13,16-17H2,1-3H3,(H2,32,34,35).

What are the key properties of tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 599.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 72695845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).