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

C30H27BrF2N4O4S2 — CID 22017858

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017858) has the molecular formula C30H27BrF2N4O4S2 and a molecular weight of 689.60 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017858
• Molecular Formula: C30H27BrF2N4O4S2
• Molecular Weight: 689.60 g/mol
• Exact Mass: 688.06
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CC(C)S(=O)(=O)CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C30H27BrF2N4O4S2/c1-18(2)43(38,39)9-8-40-15-29-37-27(16-42-29)22-12-23-26(13-25(22)33)34-17-35-30(23)36-21-6-7-28(24(31)11-21)41-14-19-4-3-5-20(32)10-19/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H,34,35,36)
• InChIKey: WSNCAVLZBDLWSJ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.60
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017858) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-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-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine is CC(C)S(=O)(=O)CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1.

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

The InChIKey is WSNCAVLZBDLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF2N4O4S2/c1-18(2)43(38,39)9-8-40-15-29-37-27(16-42-29)22-12-23-26(13-25(22)33)34-17-35-30(23)36-21-6-7-28(24(31)11-21)41-14-19-4-3-5-20(32)10-19/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H,34,35,36).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 689.60 g/mol, XLogP of 7.46, 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-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).