tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C28H30FN7O2 — CID 68910471

About tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68910471) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 68910471
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2c1nc(-c2ccnc(NCc3ccccc3F)c2)cc2nccn12
• InChI: InChI=1S/C28H30FN7O2/c1-28(2,3)38-27(37)36-17-20-13-21(36)16-35(20)26-33-23(14-25-31-10-11-34(25)26)18-8-9-30-24(12-18)32-15-19-6-4-5-7-22(19)29/h4-12,14,20-21H,13,15-17H2,1-3H3,(H,30,32)
• InChIKey: ISKNFZBRMVAISK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68910471) is tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1nc(-c2ccnc(NCc3ccccc3F)c2)cc2nccn12.

What is the InChIKey of tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ISKNFZBRMVAISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-28(2,3)38-27(37)36-17-20-13-21(36)16-35(20)26-33-23(14-25-31-10-11-34(25)26)18-8-9-30-24(12-18)32-15-19-6-4-5-7-22(19)29/h4-12,14,20-21H,13,15-17H2,1-3H3,(H,30,32).

What are the key properties of tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68910471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).