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

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68875850) has the molecular formula C35H32BrFN6O4S2 and a molecular weight of 763.72 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name	N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID	68875850
Molecular Formula	C35H32BrFN6O4S2
Molecular Weight	763.72 g/mol
Exact Mass	762.11
IUPAC Name	N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILES	COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CCCNCCS(=O)(=O)c2ccccn2)n1
InChI	InChI=1S/C35H32BrFN6O4S2/c1-46-32-19-29-27(35(41-22-40-29)42-25-10-11-31(28(36)17-25)47-20-23-6-4-7-24(37)16-23)18-26(32)30-21-48-33(43-30)8-5-12-38-14-15-49(44,45)34-9-2-3-13-39-34/h2-4,6-7,9-11,13,16-19,21-22,38H,5,8,12,14-15,20H2,1H3,(H,40,41,42)
InChIKey	OQDQXJQDOJOWKQ-UHFFFAOYSA-N
XLogP	7.38
TPSA	128.22 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	15
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.72
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68875850) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-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-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

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

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

The InChIKey is OQDQXJQDOJOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrFN6O4S2/c1-46-32-19-29-27(35(41-22-40-29)42-25-10-11-31(28(36)17-25)47-20-23-6-4-7-24(37)16-23)18-26(32)30-21-48-33(43-30)8-5-12-38-14-15-49(44,45)34-9-2-3-13-39-34/h2-4,6-7,9-11,13,16-19,21-22,38H,5,8,12,14-15,20H2,1H3,(H,40,41,42).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 763.72 g/mol, XLogP of 7.38, 15 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-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68875850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).