tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H36BrClFN5O4 — CID 167150369

About tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167150369) has the molecular formula C33H36BrClFN5O4 and a molecular weight of 701.04 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 167150369
• Molecular Formula: C33H36BrClFN5O4
• Molecular Weight: 701.04 g/mol
• Exact Mass: 699.16
• IUPAC Name: tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(Cc1cc(F)c2cc(Br)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1)C1=CC(n2ccc3c(Cl)ncnc32)CC1
• InChI: InChI=1S/C33H36BrClFN5O4/c1-18(20-8-9-21(15-20)40-11-10-22-27(35)37-17-38-28(22)40)12-19-13-25(36)23-16-24(34)29(39-26(23)14-19)41(30(42)44-32(2,3)4)31(43)45-33(5,6)7/h10-11,13-18,21H,8-9,12H2,1-7H3
• InChIKey: LLZSMNBNTFPVIW-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.04
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167150369) is tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Cc1cc(F)c2cc(Br)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1)C1=CC(n2ccc3c(Cl)ncnc32)CC1.

What is the InChIKey of tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is LLZSMNBNTFPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrClFN5O4/c1-18(20-8-9-21(15-20)40-11-10-22-27(35)37-17-38-28(22)40)12-19-13-25(36)23-16-24(34)29(39-26(23)14-19)41(30(42)44-32(2,3)4)31(43)45-33(5,6)7/h10-11,13-18,21H,8-9,12H2,1-7H3.

What are the key properties of tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 701.04 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-bromo-7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]propyl]-5-fluoroquinolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167150369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).