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

C34H27ClFN5O5S2 — CID 87608589

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 87608589) has the molecular formula C34H27ClFN5O5S2 and a molecular weight of 704.21 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)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-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 87608589
• Molecular Formula: C34H27ClFN5O5S2
• Molecular Weight: 704.21 g/mol
• Exact Mass: 703.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCOCC(c2ccccn2)=S(=O)=O)n1
• InChI: InChI=1S/C34H27ClFN5O5S2/c1-44-31-16-28-25(15-24(31)29-19-47-33(41-29)10-12-45-18-32(48(42)43)27-7-2-3-11-37-27)34(39-20-38-28)40-23-8-9-30(26(35)14-23)46-17-21-5-4-6-22(36)13-21/h2-9,11,13-16,19-20H,10,12,17-18H2,1H3,(H,38,39,40)
• InChIKey: KQPHTTDZKKLGFU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 125.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.21
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)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-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 87608589) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-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-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)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-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCOCC(c2ccccn2)=S(=O)=O)n1.

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

The InChIKey is KQPHTTDZKKLGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN5O5S2/c1-44-31-16-28-25(15-24(31)29-19-47-33(41-29)10-12-45-18-32(48(42)43)27-7-2-3-11-37-27)34(39-20-38-28)40-23-8-9-30(26(35)14-23)46-17-21-5-4-6-22(36)13-21/h2-9,11,13-16,19-20H,10,12,17-18H2,1H3,(H,38,39,40).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 704.21 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-yl-2-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 87608589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).