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

C35H32ClFN6O4S2 — CID 68874906

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68874906) has the molecular formula C35H32ClFN6O4S2 and a molecular weight of 719.26 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68874906
• Molecular Formula: C35H32ClFN6O4S2
• Molecular Weight: 719.26 g/mol
• Exact Mass: 718.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCCNCCS(=O)(=O)c2ccccn2)n1
• InChI: InChI=1S/C35H32ClFN6O4S2/c1-46-32-19-29-27(35(41-22-40-29)42-25-10-11-31(28(36)17-25)47-20-23-6-4-7-24(37)16-23)18-26(32)30-21-48-33(43-30)8-5-12-38-14-15-49(44,45)34-9-2-3-13-39-34/h2-4,6-7,9-11,13,16-19,21-22,38H,5,8,12,14-15,20H2,1H3,(H,40,41,42)
• InChIKey: KEEVEJXVBJYEIJ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.26
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68874906) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-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-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCCNCCS(=O)(=O)c2ccccn2)n1.

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

The InChIKey is KEEVEJXVBJYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN6O4S2/c1-46-32-19-29-27(35(41-22-40-29)42-25-10-11-31(28(36)17-25)47-20-23-6-4-7-24(37)16-23)18-26(32)30-21-48-33(43-30)8-5-12-38-14-15-49(44,45)34-9-2-3-13-39-34/h2-4,6-7,9-11,13,16-19,21-22,38H,5,8,12,14-15,20H2,1H3,(H,40,41,42).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 719.26 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 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-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68874906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).