benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate

C30H28FN7O3 — CID 58733256

About benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate

benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 58733256) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 58733256
• Molecular Formula: C30H28FN7O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate
• SMILES: Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(C2CCCN(C(=O)OCc3ccccc3)C2)n1
• InChI: InChI=1S/C30H28FN7O3/c31-24-14-22(8-11-27(24)41-23-9-10-25-21(13-23)16-33-37-25)34-28-15-26(35-29(32)36-28)20-7-4-12-38(17-20)30(39)40-18-19-5-2-1-3-6-19/h1-3,5-6,8-11,13-16,20H,4,7,12,17-18H2,(H,33,37)(H3,32,34,35,36)
• InChIKey: GCLUJRRJFRYDCG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate (CID 58733256) is benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate is Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(C2CCCN(C(=O)OCc3ccccc3)C2)n1.

What is the InChIKey of benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate?

The InChIKey is GCLUJRRJFRYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3/c31-24-14-22(8-11-27(24)41-23-9-10-25-21(13-23)16-33-37-25)34-28-15-26(35-29(32)36-28)20-7-4-12-38(17-20)30(39)40-18-19-5-2-1-3-6-19/h1-3,5-6,8-11,13-16,20H,4,7,12,17-18H2,(H,33,37)(H3,32,34,35,36).

What are the key properties of benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate?

benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 553.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-amino-6-[3-fluoro-4-(1H-indazol-5-yloxy)anilino]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58733256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).