tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate

C32H33FN6O3 — CID 155676952

About tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate (PubChem CID 155676952) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate
• PubChem CID: 155676952
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(C2CCCN2C(=O)OC(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
• InChI: InChI=1S/C32H33FN6O3/c1-19-14-20(27-6-5-12-38(27)31(40)42-32(2,3)4)7-8-22(19)25-17-36-30(39-18-21(15-34)37-29(25)39)35-16-24-23-11-13-41-28(23)10-9-26(24)33/h7-10,14,17-18,27H,5-6,11-13,16H2,1-4H3,(H,35,36)
• InChIKey: ANUTYVDNSIRALF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 104.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate (CID 155676952) is tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate is Cc1cc(C2CCCN2C(=O)OC(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12.

What is the InChIKey of tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate?

The InChIKey is ANUTYVDNSIRALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-19-14-20(27-6-5-12-38(27)31(40)42-32(2,3)4)7-8-22(19)25-17-36-30(39-18-21(15-34)37-29(25)39)35-16-24-23-11-13-41-28(23)10-9-26(24)33/h7-10,14,17-18,27H,5-6,11-13,16H2,1-4H3,(H,35,36).

What are the key properties of tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155676952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).