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

C30H29ClFN5O4S2 — CID 22017842

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017842) has the molecular formula C30H29ClFN5O4S2 and a molecular weight of 642.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017842
• Molecular Formula: C30H29ClFN5O4S2
• Molecular Weight: 642.18 g/mol
• Exact Mass: 641.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(C(C)NCCS(C)(=O)=O)n1
• InChI: InChI=1S/C30H29ClFN5O4S2/c1-18(33-9-10-43(3,38)39)30-37-26(16-42-30)22-13-23-25(14-28(22)40-2)34-17-35-29(23)36-21-7-8-27(24(31)12-21)41-15-19-5-4-6-20(32)11-19/h4-8,11-14,16-18,33H,9-10,15H2,1-3H3,(H,34,35,36)
• InChIKey: XFSIJRJUJWSGFY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.18
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017842) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(C(C)NCCS(C)(=O)=O)n1.

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

The InChIKey is XFSIJRJUJWSGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O4S2/c1-18(33-9-10-43(3,38)39)30-37-26(16-42-30)22-13-23-25(14-28(22)40-2)34-17-35-29(23)36-21-7-8-27(24(31)12-21)41-15-19-5-4-6-20(32)11-19/h4-8,11-14,16-18,33H,9-10,15H2,1-3H3,(H,34,35,36).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 642.18 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 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-methoxy-6-[2-[1-(2-methylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).