tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate

C37H46ClN7O3 — CID 172511608

About tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 172511608) has the molecular formula C37H46ClN7O3 and a molecular weight of 672.27 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 172511608
• Molecular Formula: C37H46ClN7O3
• Molecular Weight: 672.27 g/mol
• Exact Mass: 671.34
• IUPAC Name: tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CCN(C(=O)OC(C)(C)C)C6)C5)CC4)n3)cc2)c1
• InChI: InChI=1S/C37H46ClN7O3/c1-36(2,3)48-35(46)44-14-12-31(22-44)45-23-32(24-45)42-15-17-43(18-16-42)34-40-13-11-29(41-34)25-47-33-9-7-26(8-10-33)37(4,5)27-19-28(38)21-30(20-27)39-6/h7-11,13,19-21,31-32H,12,14-18,22-25H2,1-5H3
• InChIKey: JIUJDQXEYWYENB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.27
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
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 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate (CID 172511608) is tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CCN(C(=O)OC(C)(C)C)C6)C5)CC4)n3)cc2)c1.

What is the InChIKey of tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is JIUJDQXEYWYENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN7O3/c1-36(2,3)48-35(46)44-14-12-31(22-44)45-23-32(24-45)42-15-17-43(18-16-42)34-40-13-11-29(41-34)25-47-33-9-7-26(8-10-33)37(4,5)27-19-28(38)21-30(20-27)39-6/h7-11,13,19-21,31-32H,12,14-18,22-25H2,1-5H3.

What are the key properties of tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 672.27 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172511608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).