N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine

C33H35ClFN3O5S — CID 22017728

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 22017728) has the molecular formula C33H35ClFN3O5S and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 22017728
• Molecular Formula: C33H35ClFN3O5S
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CCC(OC(C)S(=O)(=O)C(C)C)C1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1
• InChI: InChI=1S/C33H35ClFN3O5S/c1-5-31(43-22(4)44(39,40)21(2)3)33(14-7-15-42-33)24-10-12-29-27(17-24)32(37-20-36-29)38-26-11-13-30(28(34)18-26)41-19-23-8-6-9-25(35)16-23/h6-13,15-18,20-22,31H,5,14,19H2,1-4H3,(H,36,37,38)
• InChIKey: OLTIPUWJCKPKIU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 22017728) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine is CCC(OC(C)S(=O)(=O)C(C)C)C1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is OLTIPUWJCKPKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O5S/c1-5-31(43-22(4)44(39,40)21(2)3)33(14-7-15-42-33)24-10-12-29-27(17-24)32(37-20-36-29)38-26-11-13-30(28(34)18-26)41-19-23-8-6-9-25(35)16-23/h6-13,15-18,20-22,31H,5,14,19H2,1-4H3,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 640.18 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 22017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).