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

C32H22ClF2N5O4S2 — CID 22018086

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22018086) has the molecular formula C32H22ClF2N5O4S2 and a molecular weight of 678.14 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-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-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22018086
• Molecular Formula: C32H22ClF2N5O4S2
• Molecular Weight: 678.14 g/mol
• Exact Mass: 677.08
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)=C(Cc1ccccn1)OCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C32H22ClF2N5O4S2/c33-25-11-22(7-8-29(25)43-15-19-4-3-5-20(34)10-19)39-32-24-13-23(26(35)14-27(24)37-18-38-32)28-17-45-30(40-28)16-44-31(46(41)42)12-21-6-1-2-9-36-21/h1-11,13-14,17-18H,12,15-16H2,(H,37,38,39)
• InChIKey: ZTIFUKCXCKCIBB-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.14
LogP ≤ 5	7.17
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-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-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-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22018086) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-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-yl-1-sulfonylethoxy)methyl]-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-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)=C(Cc1ccccn1)OCc1nc(-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-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is ZTIFUKCXCKCIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF2N5O4S2/c33-25-11-22(7-8-29(25)43-15-19-4-3-5-20(34)10-19)39-32-24-13-23(26(35)14-27(24)37-18-38-32)28-17-45-30(40-28)16-44-31(46(41)42)12-21-6-1-2-9-36-21/h1-11,13-14,17-18H,12,15-16H2,(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-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 678.14 g/mol, XLogP of 7.17, 10 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-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22018086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).