tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate

C34H34ClFN4O4 — CID 58172664

About tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate

tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate (PubChem CID 58172664) has the molecular formula C34H34ClFN4O4 and a molecular weight of 621.15 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate
• PubChem CID: 58172664
• Molecular Formula: C34H34ClFN4O4
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.25
• IUPAC Name: tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate
• SMILES: [2H]C([2H])(Oc1ccc(Nc2ncnc3ccc(-c4ccc(CN(C(=O)OC(C)(C)C)C([2H])([2H])CC)o4)cc23)cc1Cl)c1cccc(F)c1
• InChI: InChI=1S/C34H34ClFN4O4/c1-5-15-40(33(41)44-34(2,3)4)19-26-11-14-30(43-26)23-9-12-29-27(17-23)32(38-21-37-29)39-25-10-13-31(28(35)18-25)42-20-22-7-6-8-24(36)16-22/h6-14,16-18,21H,5,15,19-20H2,1-4H3,(H,37,38,39)/i15D2,20D2
• InChIKey: MZCLATWQUZYJOV-BRBFPXMDSA-N
• XLogP: 9.15
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate?

The IUPAC name of tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate (CID 58172664) is tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate.

What is the SMILES notation for tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate?

The canonical SMILES for tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate is [2H]C([2H])(Oc1ccc(Nc2ncnc3ccc(-c4ccc(CN(C(=O)OC(C)(C)C)C([2H])([2H])CC)o4)cc23)cc1Cl)c1cccc(F)c1.

What is the InChIKey of tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate?

The InChIKey is MZCLATWQUZYJOV-BRBFPXMDSA-N. The full InChI is InChI=1S/C34H34ClFN4O4/c1-5-15-40(33(41)44-34(2,3)4)19-26-11-14-30(43-26)23-9-12-29-27(17-23)32(38-21-37-29)39-25-10-13-31(28(35)18-25)42-20-22-7-6-8-24(36)16-22/h6-14,16-18,21H,5,15,19-20H2,1-4H3,(H,37,38,39)/i15D2,20D2.

What are the key properties of tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate?

tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate has a molecular weight of 621.15 g/mol, XLogP of 9.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[4-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1-dideuteriopropyl)carbamate is sourced from PubChem (CID 58172664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).