N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

C34H29BrF2N4O5S — CID 22017753

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 22017753) has the molecular formula C34H29BrF2N4O5S and a molecular weight of 723.60 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 22017753
• Molecular Formula: C34H29BrF2N4O5S
• Molecular Weight: 723.60 g/mol
• Exact Mass: 722.10
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CC(OCCS(=O)(=O)c1ccccn1)C1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)CC=CO1
• InChI: InChI=1S/C34H29BrF2N4O5S/c1-22(44-14-15-47(42,43)32-8-2-3-12-38-32)34(11-5-13-46-34)27-18-26-30(19-29(27)37)39-21-40-33(26)41-25-9-10-31(28(35)17-25)45-20-23-6-4-7-24(36)16-23/h2-10,12-13,16-19,21-22H,11,14-15,20H2,1H3,(H,39,40,41)
• InChIKey: BDKNPWHPTLNKIB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.60
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (CID 22017753) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is CC(OCCS(=O)(=O)c1ccccn1)C1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)CC=CO1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is BDKNPWHPTLNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrF2N4O5S/c1-22(44-14-15-47(42,43)32-8-2-3-12-38-32)34(11-5-13-46-34)27-18-26-30(19-29(27)37)39-21-40-33(26)41-25-9-10-31(28(35)17-25)45-20-23-6-4-7-24(36)16-23/h2-10,12-13,16-19,21-22H,11,14-15,20H2,1H3,(H,39,40,41).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 723.60 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 22017753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).