disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate

C31H27ClFN4Na2O10PS — CID 44608632

About disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate

disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate (PubChem CID 44608632) has the molecular formula C31H27ClFN4Na2O10PS and a molecular weight of 781.06 g/mol. Its IUPAC name is disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate.

Molecular Properties

• Compound Name: disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate
• PubChem CID: 44608632
• Molecular Formula: C31H27ClFN4Na2O10PS
• Molecular Weight: 781.06 g/mol
• Exact Mass: 780.08
• IUPAC Name: disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate
• SMILES: [2H]C([2H])(CN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)([O-])[O-])S(C)(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C31H29ClFN4O10PS.2Na/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);;/q;2*+1/p-2/i12D2
• InChIKey: FQYJSMGPELRYGK-ZGJYSPQCSA-L
• XLogP: -1.20
• TPSA: 196.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.06
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate?

The IUPAC name of disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate (CID 44608632) is disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate.

What is the SMILES notation for disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate?

The canonical SMILES for disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate is [2H]C([2H])(CN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)([O-])[O-])S(C)(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate?

The InChIKey is FQYJSMGPELRYGK-ZGJYSPQCSA-L. The full InChI is InChI=1S/C31H29ClFN4O10PS.2Na/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);;/q;2*+1/p-2/i12D2;;.

What are the key properties of disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate?

disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate has a molecular weight of 781.06 g/mol, XLogP of -1.20, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2,2-dideuterio-2-methylsulfonylethyl)carbamoyl]oxymethyl phosphate is sourced from PubChem (CID 44608632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).