Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate

C₂₉H₃₃ClF₂N₆O₄S — CID 146522488

About Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146522488) has the molecular formula C₂₉H₃₃ClF₂N₆O₄S and a molecular weight of 635.14 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146522488
• Molecular Formula: C₂₉H₃₃ClF₂N₆O₄S
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.19
• IUPAC Name: tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)c5sc(NC(O)OC(C)(C)C)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H33ClF2N6O4S/c1-28(2,3)41-26(39)36-25-35-22-15(7-8-18(31)23(22)43-25)19-17(30)13-16-21(20(19)32)33-14-34-24(16)37-9-11-38(12-10-37)27(40)42-29(4,5)6/h7-8,13-14,26,39H,9-12H2,1-6H3,(H,35,36)
• InChIKey: SSBTVIARSAUXLZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 146522488) is tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)c5sc(NC(O)OC(C)(C)C)nc45)c(Cl)cc23)CC1.

What is the InChIKey of Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is SSBTVIARSAUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N6O4S/c1-28(2,3)41-26(39)36-25-35-22-15(7-8-18(31)23(22)43-25)19-17(30)13-16-21(20(19)32)33-14-34-24(16)37-9-11-38(12-10-37)27(40)42-29(4,5)6/h7-8,13-14,26,39H,9-12H2,1-6H3,(H,35,36).

What are the key properties of Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate?

Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 635.14 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146522488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146522488 — identifiers, structure, computed properties (public domain)

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