tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate

C27H30N6O4 — CID 146333068

About tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 146333068) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 146333068
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(Oc3ccc(-c4[nH]nc5ncnc(N)c45)cc3)c2)[C@H](O)C1
• InChI: InChI=1S/C27H30N6O4/c1-27(2,3)37-26(35)33-12-11-20(21(34)14-33)17-5-4-6-19(13-17)36-18-9-7-16(8-10-18)23-22-24(28)29-15-30-25(22)32-31-23/h4-10,13,15,20-21,34H,11-12,14H2,1-3H3,(H3,28,29,30,31,32)/t20?,21-/m1/s1
• InChIKey: VQPWBTBZSYVNQU-BPGUCPLFSA-N
• XLogP: 4.48
• TPSA: 139.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate (CID 146333068) is tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(Oc3ccc(-c4[nH]nc5ncnc(N)c45)cc3)c2)[C@H](O)C1.

What is the InChIKey of tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is VQPWBTBZSYVNQU-BPGUCPLFSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-27(2,3)37-26(35)33-12-11-20(21(34)14-33)17-5-4-6-19(13-17)36-18-9-7-16(8-10-18)23-22-24(28)29-15-30-25(22)32-31-23/h4-10,13,15,20-21,34H,11-12,14H2,1-3H3,(H3,28,29,30,31,32)/t20?,21-/m1/s1.

What are the key properties of tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 146333068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).