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

C34H30BrFN6O4S2 — CID 68874723

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68874723) has the molecular formula C34H30BrFN6O4S2 and a molecular weight of 749.69 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68874723
• Molecular Formula: C34H30BrFN6O4S2
• Molecular Weight: 749.69 g/mol
• Exact Mass: 748.09
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CCNCCS(=O)(=O)c2ccccn2)n1
• InChI: InChI=1S/C34H30BrFN6O4S2/c1-45-31-18-28-26(17-25(31)29-20-47-32(42-29)10-12-37-13-14-48(43,44)33-7-2-3-11-38-33)34(40-21-39-28)41-24-8-9-30(27(35)16-24)46-19-22-5-4-6-23(36)15-22/h2-9,11,15-18,20-21,37H,10,12-14,19H2,1H3,(H,39,40,41)
• InChIKey: ZRDCDLGMWIKFKR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68874723) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CCNCCS(=O)(=O)c2ccccn2)n1.

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

The InChIKey is ZRDCDLGMWIKFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrFN6O4S2/c1-45-31-18-28-26(17-25(31)29-20-47-32(42-29)10-12-37-13-14-48(43,44)33-7-2-3-11-38-33)34(40-21-39-28)41-24-8-9-30(27(35)16-24)46-19-22-5-4-6-23(36)15-22/h2-9,11,15-18,20-21,37H,10,12-14,19H2,1H3,(H,39,40,41).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 749.69 g/mol, XLogP of 6.99, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68874723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).