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

C34H26ClF2N5O4S2 — CID 22018211

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22018211) has the molecular formula C34H26ClF2N5O4S2 and a molecular weight of 706.20 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)propyl]-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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22018211
• Molecular Formula: C34H26ClF2N5O4S2
• Molecular Weight: 706.20 g/mol
• Exact Mass: 705.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C34H26ClF2N5O4S2/c1-2-30(46-32(48(43)44)14-22-8-3-4-11-38-22)34-42-29(18-47-34)24-15-25-28(16-27(24)37)39-19-40-33(25)41-23-9-10-31(26(35)13-23)45-17-20-6-5-7-21(36)12-20/h3-13,15-16,18-19,30H,2,14,17H2,1H3,(H,39,40,41)
• InChIKey: NKDQFZCIMCTHIG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.20
LogP ≤ 5	8.12
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)propyl]-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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22018211) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-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)propyl]-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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is NKDQFZCIMCTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF2N5O4S2/c1-2-30(46-32(48(43)44)14-22-8-3-4-11-38-22)34-42-29(18-47-34)24-15-25-28(16-27(24)37)39-19-40-33(25)41-23-9-10-31(26(35)13-23)45-17-20-6-5-7-21(36)12-20/h3-13,15-16,18-19,30H,2,14,17H2,1H3,(H,39,40,41).

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)propyl]-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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 706.20 g/mol, XLogP of 8.12, 11 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)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22018211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).