Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate

C₂₇H₃₁FN₆O₃ — CID 156888186

About Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate

Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 156888186) has the molecular formula C₂₇H₃₁FN₆O₃ and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 156888186
• Molecular Formula: C₂₇H₃₁FN₆O₃
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate
• SMILES: CN(c1ccc2ncn(-c3cc(F)c4nn(C)cc4c3)c(=O)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-10-8-18(9-11-33)32(5)19-6-7-23-21(13-19)25(35)34(16-29-23)20-12-17-15-31(4)30-24(17)22(28)14-20/h6-7,12-16,18H,8-11H2,1-5H3
• InChIKey: YPXSUVAGZIOOQA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate (CID 156888186) is tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate is CN(c1ccc2ncn(-c3cc(F)c4nn(C)cc4c3)c(=O)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?

The InChIKey is YPXSUVAGZIOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-27(2,3)37-26(36)33-10-8-18(9-11-33)32(5)19-6-7-23-21(13-19)25(35)34(16-29-23)20-12-17-15-31(4)30-24(17)22(28)14-20/h6-7,12-16,18H,8-11H2,1-5H3.

What are the key properties of Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate?

Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[3-(7-fluoro-2-methylindazol-5-yl)-4-oxoquinazolin-6-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 156888186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156888186 — identifiers, structure, computed properties (public domain)

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