bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)

C90H108Cl2F2N8O18S4 — CID 161308717

About bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)

bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid) (PubChem CID 161308717) has the molecular formula C90H108Cl2F2N8O18S4 and a molecular weight of 1827.06 g/mol. Its IUPAC name is bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid).

Molecular Properties

• Compound Name: bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)
• PubChem CID: 161308717
• Molecular Formula: C90H108Cl2F2N8O18S4
• Molecular Weight: 1827.06 g/mol
• Exact Mass: 1824.60
• IUPAC Name: bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)
• SMILES: C.C.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/2C29H26ClFN4O4S.2C8H16O2.2C7H8O3S.2CH4/c2*1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-2-3-4-5-6-7-8(9)10;2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-7H2,1H3,(H,9,10);2*2-5H,1H3,(H,8,9,10);2*1H4
• InChIKey: TZTNCGBGGBLOMB-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 396.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1827.06
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)?

The IUPAC name of bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid) (CID 161308717) is bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid).

What is the SMILES notation for bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)?

The canonical SMILES for bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid) is C.C.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)?

The InChIKey is TZTNCGBGGBLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26ClFN4O4S.2C8H16O2.2C7H8O3S.2CH4/c2*1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-2-3-4-5-6-7-8(9)10;2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-7H2,1H3,(H,9,10);2*2-5H,1H3,(H,8,9,10);2*1H4.

What are the key properties of bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid)?

bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid) has a molecular weight of 1827.06 g/mol, XLogP of 20.90, 36 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine);methane;bis(4-methylbenzenesulfonic acid);bis(octanoic acid) is sourced from PubChem (CID 161308717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).