tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C26H31FN6O3 — CID 146528092

About tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146528092) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 146528092
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1c(Oc2ncccc2-c2ccnc(NC3CCCN(C(=O)OC(C)(C)C)C3)n2)ccc(N)c1F
• InChI: InChI=1S/C26H31FN6O3/c1-16-21(10-9-19(28)22(16)27)35-23-18(8-5-12-29-23)20-11-13-30-24(32-20)31-17-7-6-14-33(15-17)25(34)36-26(2,3)4/h5,8-13,17H,6-7,14-15,28H2,1-4H3,(H,30,31,32)
• InChIKey: LRHOJOSVHMFCPG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146528092) is tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1c(Oc2ncccc2-c2ccnc(NC3CCCN(C(=O)OC(C)(C)C)C3)n2)ccc(N)c1F.

What is the InChIKey of tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is LRHOJOSVHMFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16-21(10-9-19(28)22(16)27)35-23-18(8-5-12-29-23)20-11-13-30-24(32-20)31-17-7-6-14-33(15-17)25(34)36-26(2,3)4/h5,8-13,17H,6-7,14-15,28H2,1-4H3,(H,30,31,32).

What are the key properties of tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-(4-amino-3-fluoro-2-methylphenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146528092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).