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

C32H23ClFN5O4S2 — CID 22017766

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017766) has the molecular formula C32H23ClFN5O4S2 and a molecular weight of 660.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017766
• Molecular Formula: C32H23ClFN5O4S2
• Molecular Weight: 660.15 g/mol
• Exact Mass: 659.09
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)=C(Cc1ccccn1)OCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
• InChI: InChI=1S/C32H23ClFN5O4S2/c33-26-14-24(8-10-29(26)42-16-20-4-3-5-22(34)12-20)38-32-25-13-21(7-9-27(25)36-19-37-32)28-18-44-30(39-28)17-43-31(45(40)41)15-23-6-1-2-11-35-23/h1-14,18-19H,15-17H2,(H,36,37,38)
• InChIKey: FZILLVWVLVIKCE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.15
LogP ≤ 5	7.03
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]-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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017766) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-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]-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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)=C(Cc1ccccn1)OCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1.

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

The InChIKey is FZILLVWVLVIKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClFN5O4S2/c33-26-14-24(8-10-29(26)42-16-20-4-3-5-22(34)12-20)38-32-25-13-21(7-9-27(25)36-19-37-32)28-18-44-30(39-28)17-43-31(45(40)41)15-23-6-1-2-11-35-23/h1-14,18-19H,15-17H2,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 660.15 g/mol, XLogP of 7.03, 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]-6-[2-[(2-pyridin-2-yl-1-sulfonylethoxy)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).