tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate

C25H34N8O5 — CID 71108431

About tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 71108431) has the molecular formula C25H34N8O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
• PubChem CID: 71108431
• Molecular Formula: C25H34N8O5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.27
• IUPAC Name: tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)CCNC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cn[nH]c4)c3n2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34N8O5/c1-5-37-21(34)8-9-27-23(35)19-7-6-15(14-32(19)24(36)38-25(2,3)4)18-10-20(26)33-22(31-18)17(13-30-33)16-11-28-29-12-16/h10-13,15,19H,5-9,14,26H2,1-4H3,(H,27,35)(H,28,29)/t15-,19-/m0/s1
• InChIKey: KKXTXZZGXIWQAW-KXBFYZLASA-N
• XLogP: 2.25
• TPSA: 169.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate (CID 71108431) is tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate is CCOC(=O)CCNC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cn[nH]c4)c3n2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate?

The InChIKey is KKXTXZZGXIWQAW-KXBFYZLASA-N. The full InChI is InChI=1S/C25H34N8O5/c1-5-37-21(34)8-9-27-23(35)19-7-6-15(14-32(19)24(36)38-25(2,3)4)18-10-20(26)33-22(31-18)17(13-30-33)16-11-28-29-12-16/h10-13,15,19H,5-9,14,26H2,1-4H3,(H,27,35)(H,28,29)/t15-,19-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate?

tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71108431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).