tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate

C28H40BrClFN5O4 — CID 156885206

About tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate (PubChem CID 156885206) has the molecular formula C28H40BrClFN5O4 and a molecular weight of 645.01 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
• PubChem CID: 156885206
• Molecular Formula: C28H40BrClFN5O4
• Molecular Weight: 645.01 g/mol
• Exact Mass: 643.19
• IUPAC Name: tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
• SMILES: C[C@H]1CN(C)CCN1c1nc(OCCN2CCC(COCC(=O)OC(C)(C)C)CC2)nc2c(F)c(Br)c(Cl)cc12
• InChI: InChI=1S/C28H40BrClFN5O4/c1-18-15-34(5)10-11-36(18)26-20-14-21(30)23(29)24(31)25(20)32-27(33-26)39-13-12-35-8-6-19(7-9-35)16-38-17-22(37)40-28(2,3)4/h14,18-19H,6-13,15-17H2,1-5H3/t18-/m0/s1
• InChIKey: WRIYCISQXMEQAA-SFHVURJKSA-N
• XLogP: 4.77
• TPSA: 80.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?

The IUPAC name of tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate (CID 156885206) is tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?

The canonical SMILES for tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate is C[C@H]1CN(C)CCN1c1nc(OCCN2CCC(COCC(=O)OC(C)(C)C)CC2)nc2c(F)c(Br)c(Cl)cc12.

What is the InChIKey of tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?

The InChIKey is WRIYCISQXMEQAA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H40BrClFN5O4/c1-18-15-34(5)10-11-36(18)26-20-14-21(30)23(29)24(31)25(20)32-27(33-26)39-13-12-35-8-6-19(7-9-35)16-38-17-22(37)40-28(2,3)4/h14,18-19H,6-13,15-17H2,1-5H3/t18-/m0/s1.

What are the key properties of tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?

tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate has a molecular weight of 645.01 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 156885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).