phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate

C31H29ClFN4O10PS — CID 44609445

About phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate

phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate (PubChem CID 44609445) has the molecular formula C31H29ClFN4O10PS and a molecular weight of 739.11 g/mol. Its IUPAC name is phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate.

Molecular Properties

• Compound Name: phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate
• PubChem CID: 44609445
• Molecular Formula: C31H29ClFN4O10PS
• Molecular Weight: 739.11 g/mol
• Exact Mass: 738.13
• IUPAC Name: phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate
• SMILES: [2H]C([2H])(N(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)(O)O)C([2H])([2H])S(C)(=O)=O
• InChI: InChI=1S/C31H29ClFN4O10PS/c1-49(42,43)12-11-37(31(38)45-19-46-48(39,40)41)16-24-7-10-28(47-24)21-5-8-27-25(14-21)30(35-18-34-27)36-23-6-9-29(26(32)15-23)44-17-20-3-2-4-22(33)13-20/h2-10,13-15,18H,11-12,16-17,19H2,1H3,(H,34,35,36)(H2,39,40,41)/i11D2,12D2
• InChIKey: ZMUWTHNYPSIRDI-AREBVXNXSA-N
• XLogP: 6.05
• TPSA: 190.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate (CID 44609445) is phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate.

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

The canonical SMILES for phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate is [2H]C([2H])(N(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)(O)O)C([2H])([2H])S(C)(=O)=O.

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

The InChIKey is ZMUWTHNYPSIRDI-AREBVXNXSA-N. The full InChI is InChI=1S/C31H29ClFN4O10PS/c1-49(42,43)12-11-37(31(38)45-19-46-48(39,40)41)16-24-7-10-28(47-24)21-5-8-27-25(14-21)30(35-18-34-27)36-23-6-9-29(26(32)15-23)44-17-20-3-2-4-22(33)13-20/h2-10,13-15,18H,11-12,16-17,19H2,1H3,(H,34,35,36)(H2,39,40,41)/i11D2,12D2.

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

phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate has a molecular weight of 739.11 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(1,1,2,2-tetradeuterio-2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 44609445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).