N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine

C30H27ClFN3O4S — CID 58172636

About N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine (PubChem CID 58172636) has the molecular formula C30H27ClFN3O4S and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine
• PubChem CID: 58172636
• Molecular Formula: C30H27ClFN3O4S
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine
• SMILES: [2H]c1c([2H])c(F)c([2H])c(C([2H])([2H])Oc2ccc(Nc3ncnc4ccc(-c5ccc(CCCCS(C)(=O)=O)o5)cc34)cc2Cl)c1[2H]
• InChI: InChI=1S/C30H27ClFN3O4S/c1-40(36,37)14-3-2-7-24-10-13-28(39-24)21-8-11-27-25(16-21)30(34-19-33-27)35-23-9-12-29(26(31)17-23)38-18-20-5-4-6-22(32)15-20/h4-6,8-13,15-17,19H,2-3,7,14,18H2,1H3,(H,33,34,35)/i4D,5D,6D,15D,18D2
• InChIKey: PQSACOUOALXAQF-FFYQZJDWSA-N
• XLogP: 7.37
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine (CID 58172636) is N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine is [2H]c1c([2H])c(F)c([2H])c(C([2H])([2H])Oc2ccc(Nc3ncnc4ccc(-c5ccc(CCCCS(C)(=O)=O)o5)cc34)cc2Cl)c1[2H].

What is the InChIKey of N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine?

The InChIKey is PQSACOUOALXAQF-FFYQZJDWSA-N. The full InChI is InChI=1S/C30H27ClFN3O4S/c1-40(36,37)14-3-2-7-24-10-13-28(39-24)21-8-11-27-25(16-21)30(34-19-33-27)35-23-9-12-29(26(31)17-23)38-18-20-5-4-6-22(32)15-20/h4-6,8-13,15-17,19H,2-3,7,14,18H2,1H3,(H,33,34,35)/i4D,5D,6D,15D,18D2.

What are the key properties of N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine has a molecular weight of 586.12 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 58172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).