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

C34H27ClFN5O4S2 — CID 22017694

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017694) has the molecular formula C34H27ClFN5O4S2 and a molecular weight of 688.21 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017694
• Molecular Formula: C34H27ClFN5O4S2
• Molecular Weight: 688.21 g/mol
• Exact Mass: 687.12
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
• InChI: InChI=1S/C34H27ClFN5O4S2/c1-2-30(45-32(47(42)43)17-24-8-3-4-13-37-24)34-41-29(19-46-34)22-9-11-28-26(15-22)33(39-20-38-28)40-25-10-12-31(27(35)16-25)44-18-21-6-5-7-23(36)14-21/h3-16,19-20,30H,2,17-18H2,1H3,(H,38,39,40)
• InChIKey: GJEUVKNQTFCYEP-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.21
LogP ≤ 5	7.98
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-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017694) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-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-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is GJEUVKNQTFCYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN5O4S2/c1-2-30(45-32(47(42)43)17-24-8-3-4-13-37-24)34-41-29(19-46-34)22-9-11-28-26(15-22)33(39-20-38-28)40-25-10-12-31(27(35)16-25)44-18-21-6-5-7-23(36)14-21/h3-16,19-20,30H,2,17-18H2,1H3,(H,38,39,40).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 688.21 g/mol, XLogP of 7.98, 11 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-[1-(2-pyridin-2-yl-1-sulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).