N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C31H28ClFN4O4S2 — CID 87607743

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 87607743) has the molecular formula C31H28ClFN4O4S2 and a molecular weight of 639.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 87607743
• Molecular Formula: C31H28ClFN4O4S2
• Molecular Weight: 639.17 g/mol
• Exact Mass: 638.12
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CC(C)C(COCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1)=S(=O)=O
• InChI: InChI=1S/C31H28ClFN4O4S2/c1-19(2)29(43(38)39)16-40-11-10-30-37-27(17-42-30)21-6-8-26-24(13-21)31(35-18-34-26)36-23-7-9-28(25(32)14-23)41-15-20-4-3-5-22(33)12-20/h3-9,12-14,17-19H,10-11,15-16H2,1-2H3,(H,34,35,36)
• InChIKey: NMCDIIWMWBUFKB-UHFFFAOYSA-N
• XLogP: 7.14
• 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	639.17
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 87607743) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CC(C)C(COCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1)=S(=O)=O.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is NMCDIIWMWBUFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O4S2/c1-19(2)29(43(38)39)16-40-11-10-30-37-27(17-42-30)21-6-8-26-24(13-21)31(35-18-34-26)36-23-7-9-28(25(32)14-23)41-15-20-4-3-5-22(33)12-20/h3-9,12-14,17-19H,10-11,15-16H2,1-2H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 639.17 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 87607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).