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

C29H26ClFN4O2 — CID 58233796

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

N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 58233796) has the molecular formula C29H26ClFN4O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 58233796
• Molecular Formula: C29H26ClFN4O2
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine
• SMILES: [2H]C([2H])(NCCC)c1ccc(-c2ccc3ncnc(Nc4ccc(OC([2H])([2H])c5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H26ClFN4O2/c1-2-12-32-16-23-8-11-27(37-23)20-6-9-26-24(14-20)29(34-18-33-26)35-22-7-10-28(25(30)15-22)36-17-19-4-3-5-21(31)13-19/h3-11,13-15,18,32H,2,12,16-17H2,1H3,(H,33,34,35)/i16D2,17D2
• InChIKey: WKMNSOURAPMEIO-RZOBCMOLSA-N
• XLogP: 7.50
• TPSA: 72.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine (CID 58233796) is N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine is [2H]C([2H])(NCCC)c1ccc(-c2ccc3ncnc(Nc4ccc(OC([2H])([2H])c5cccc(F)c5)c(Cl)c4)c3c2)o1.

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

The InChIKey is WKMNSOURAPMEIO-RZOBCMOLSA-N. The full InChI is InChI=1S/C29H26ClFN4O2/c1-2-12-32-16-23-8-11-27(37-23)20-6-9-26-24(14-20)29(34-18-33-26)35-22-7-10-28(25(30)15-22)36-17-19-4-3-5-21(31)13-19/h3-11,13-15,18,32H,2,12,16-17H2,1H3,(H,33,34,35)/i16D2,17D2.

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

N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 521.03 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[dideuterio-(3-fluorophenyl)methoxy]phenyl]-6-[5-[dideuterio(propylamino)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 58233796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).