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

C32H24ClF2N5O4S2 — CID 68873450

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68873450) has the molecular formula C32H24ClF2N5O4S2 and a molecular weight of 680.16 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68873450
• Molecular Formula: C32H24ClF2N5O4S2
• Molecular Weight: 680.16 g/mol
• Exact Mass: 679.09
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1)c1ccccn1
• InChI: InChI=1S/C32H24ClF2N5O4S2/c33-25-13-22(7-8-29(25)44-16-20-4-3-5-21(34)12-20)39-32-24-14-23(26(35)15-27(24)37-19-38-32)28-18-45-30(40-28)17-43-10-11-46(41,42)31-6-1-2-9-36-31/h1-9,12-15,18-19H,10-11,16-17H2,(H,37,38,39)
• InChIKey: XLOWUGKUNHHYNS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.16
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68873450) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-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-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)(CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1)c1ccccn1.

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

The InChIKey is XLOWUGKUNHHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF2N5O4S2/c33-25-13-22(7-8-29(25)44-16-20-4-3-5-21(34)12-20)39-32-24-14-23(26(35)15-27(24)37-19-38-32)28-18-45-30(40-28)17-43-10-11-46(41,42)31-6-1-2-9-36-31/h1-9,12-15,18-19H,10-11,16-17H2,(H,37,38,39).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 680.16 g/mol, XLogP of 7.39, 12 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-(2-pyridin-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68873450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).