tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate

C37H36BrFN6O4 — CID 171743916

About tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate (PubChem CID 171743916) has the molecular formula C37H36BrFN6O4 and a molecular weight of 727.64 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate
• PubChem CID: 171743916
• Molecular Formula: C37H36BrFN6O4
• Molecular Weight: 727.64 g/mol
• Exact Mass: 726.20
• IUPAC Name: tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)n3c(Br)cnc3c2-c2ccc(OC)c(OCc3ccccc3)c2)cc1F
• InChI: InChI=1S/C37H36BrFN6O4/c1-37(2,3)49-36(46)42-26-15-17-44(18-16-26)35-43-33(25-11-13-28(40-4)27(39)19-25)32(34-41-21-31(38)45(34)35)24-12-14-29(47-5)30(20-24)48-22-23-9-7-6-8-10-23/h6-14,19-21,26H,15-18,22H2,1-3,5H3,(H,42,46)
• InChIKey: UQGAXMFDLHRDCE-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 94.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate (CID 171743916) is tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate is [C-]#[N+]c1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)CC3)n3c(Br)cnc3c2-c2ccc(OC)c(OCc3ccccc3)c2)cc1F.

What is the InChIKey of tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate?

The InChIKey is UQGAXMFDLHRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BrFN6O4/c1-37(2,3)49-36(46)42-26-15-17-44(18-16-26)35-43-33(25-11-13-28(40-4)27(39)19-25)32(34-41-21-31(38)45(34)35)24-12-14-29(47-5)30(20-24)48-22-23-9-7-6-8-10-23/h6-14,19-21,26H,15-18,22H2,1-3,5H3,(H,42,46).

What are the key properties of tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 727.64 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-bromo-7-(3-fluoro-4-isocyanophenyl)-8-(4-methoxy-3-phenylmethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).