tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate

C33H37N7O4 — CID 59325268

About tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 59325268) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 59325268
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate
• SMILES: C#Cc1ccc2nc(Nc3cc(OCCNC(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)cc(-c4cnn(C)c4)c3)ncc2c1
• InChI: InChI=1S/C33H37N7O4/c1-6-22-10-11-28-24(15-22)19-35-31(38-28)37-26-16-23(25-20-36-39(5)21-25)17-27(18-26)43-14-12-34-30(41)29-9-7-8-13-40(29)32(42)44-33(2,3)4/h1,10-11,15-21,29H,7-9,12-14H2,2-5H3,(H,34,41)(H,35,37,38)/t29-/m0/s1
• InChIKey: BUQMAYKNFQTPAO-LJAQVGFWSA-N
• XLogP: 5.04
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate (CID 59325268) is tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate is C#Cc1ccc2nc(Nc3cc(OCCNC(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)cc(-c4cnn(C)c4)c3)ncc2c1.

What is the InChIKey of tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is BUQMAYKNFQTPAO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-6-22-10-11-28-24(15-22)19-35-31(38-28)37-26-16-23(25-20-36-39(5)21-25)17-27(18-26)43-14-12-34-30(41)29-9-7-8-13-40(29)32(42)44-33(2,3)4/h1,10-11,15-21,29H,7-9,12-14H2,2-5H3,(H,34,41)(H,35,37,38)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59325268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).