tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate

C32H38FN7O3 — CID 155345234

About tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate (PubChem CID 155345234) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 155345234
• Molecular Formula: C32H38FN7O3
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.30
• IUPAC Name: tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)[C@@H](F)C2)CC1
• InChI: InChI=1S/C32H38FN7O3/c1-32(2,3)43-31(41)38-16-13-22(14-17-38)39-18-15-26(25(33)19-39)40-30-27(29(34)35-20-36-30)28(37-40)21-9-11-24(12-10-21)42-23-7-5-4-6-8-23/h4-12,20,22,25-26H,13-19H2,1-3H3,(H2,34,35,36)/t25-,26+/m0/s1
• InChIKey: GSSKFXAGYLOHTC-IZZNHLLZSA-N
• XLogP: 5.85
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate (CID 155345234) is tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)[C@@H](F)C2)CC1.

What is the InChIKey of tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate?

The InChIKey is GSSKFXAGYLOHTC-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H38FN7O3/c1-32(2,3)43-31(41)38-16-13-22(14-17-38)39-18-15-26(25(33)19-39)40-30-27(29(34)35-20-36-30)28(37-40)21-9-11-24(12-10-21)42-23-7-5-4-6-8-23/h4-12,20,22,25-26H,13-19H2,1-3H3,(H2,34,35,36)/t25-,26+/m0/s1.

What are the key properties of tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155345234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).