N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C34H26BrF2N5O4S2 — CID 87609012

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 87609012) has the molecular formula C34H26BrF2N5O4S2 and a molecular weight of 750.65 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 87609012
• Molecular Formula: C34H26BrF2N5O4S2
• Molecular Weight: 750.65 g/mol
• Exact Mass: 749.06
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)=C(COCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1)c1ccccn1
• InChI: InChI=1S/C34H26BrF2N5O4S2/c35-26-14-23(9-10-31(26)46-17-21-5-3-6-22(36)13-21)41-34-25-15-24(27(37)16-29(25)39-20-40-34)30-19-47-33(42-30)8-4-12-45-18-32(48(43)44)28-7-1-2-11-38-28/h1-3,5-7,9-11,13-16,19-20H,4,8,12,17-18H2,(H,39,40,41)
• InChIKey: SJOZVRSVCRVIRM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 87609012) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)=C(COCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1)c1ccccn1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is SJOZVRSVCRVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrF2N5O4S2/c35-26-14-23(9-10-31(26)46-17-21-5-3-6-22(36)13-21)41-34-25-15-24(27(37)16-29(25)39-20-40-34)30-19-47-33(42-30)8-4-12-45-18-32(48(43)44)28-7-1-2-11-38-28/h1-3,5-7,9-11,13-16,19-20H,4,8,12,17-18H2,(H,39,40,41).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 750.65 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-(2-pyridin-2-yl-2-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 87609012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).