N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate

C45H48ClFN4O9S3 — CID 66545304

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate (PubChem CID 66545304) has the molecular formula C45H48ClFN4O9S3 and a molecular weight of 939.55 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
• PubChem CID: 66545304
• Molecular Formula: C45H48ClFN4O9S3
• Molecular Weight: 939.55 g/mol
• Exact Mass: 938.23
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1.O
• InChI: InChI=1S/C29H26ClFN4O4S.2C8H10O2S.H2O/c1-40(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*1-7-3-5-8(6-4-7)11(2,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*3-6H,1-2H3;1H2
• InChIKey: VISBTSVCQVZHIV-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 206.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.55
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate (CID 66545304) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc(S(C)(=O)=O)cc1.O.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate?

The InChIKey is VISBTSVCQVZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4S.2C8H10O2S.H2O/c1-40(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*1-7-3-5-8(6-4-7)11(2,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*3-6H,1-2H3;1H2.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate has a molecular weight of 939.55 g/mol, XLogP of 8.11, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate is sourced from PubChem (CID 66545304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).