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

C33H24ClF2N5O4S2 — CID 22018248

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22018248) has the molecular formula C33H24ClF2N5O4S2 and a molecular weight of 692.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22018248
• Molecular Formula: C33H24ClF2N5O4S2
• Molecular Weight: 692.17 g/mol
• Exact Mass: 691.09
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C33H24ClF2N5O4S2/c1-19(45-31(47(42)43)13-22-7-2-3-10-37-22)33-41-29(17-46-33)24-14-25-28(15-27(24)36)38-18-39-32(25)40-23-8-9-30(26(34)12-23)44-16-20-5-4-6-21(35)11-20/h2-12,14-15,17-19H,13,16H2,1H3,(H,38,39,40)
• InChIKey: ZNQGXJCRSKFDPH-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.17
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22018248) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1.

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

The InChIKey is ZNQGXJCRSKFDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF2N5O4S2/c1-19(45-31(47(42)43)13-22-7-2-3-10-37-22)33-41-29(17-46-33)24-14-25-28(15-27(24)36)38-18-39-32(25)40-23-8-9-30(26(34)12-23)44-16-20-5-4-6-21(35)11-20/h2-12,14-15,17-19H,13,16H2,1H3,(H,38,39,40).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 692.17 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22018248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).