benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C29H26FN7O3 — CID 58733375

About benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate

benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 58733375) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58733375
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
• SMILES: Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCCN2C(=O)OCc2ccccc2)n1
• InChI: InChI=1S/C29H26FN7O3/c30-21-15-19(8-9-25(21)40-24-11-13-33-27-20(24)10-12-32-27)34-26-16-22(35-28(31)36-26)23-7-4-14-37(23)29(38)39-17-18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16,23H,4,7,14,17H2,(H,32,33)(H3,31,34,35,36)
• InChIKey: CGPBYCHXPMBSPL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 58733375) is benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C2CCCN2C(=O)OCc2ccccc2)n1.

What is the InChIKey of benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is CGPBYCHXPMBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c30-21-15-19(8-9-25(21)40-24-11-13-33-27-20(24)10-12-32-27)34-26-16-22(35-28(31)36-26)23-7-4-14-37(23)29(38)39-17-18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16,23H,4,7,14,17H2,(H,32,33)(H3,31,34,35,36).

What are the key properties of benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate?

benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58733375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).