4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

C22H21FN6O3S — CID 67102220

IUPAC4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCOCCNc1ccc(-c2cc(F)cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)cn1
InChIInChI=1S/C22H21FN6O3S/c1-32-9-8-25-20-7-2-14(12-26-20)19-11-16(23)10-15-13-27-22(29-21(15)19)28-17-3-5-18(6-4-17)33(24,30)31/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H2,24,30,31)(H,27,28,29)
InChIKeyMHFJAFPLSZJMPS-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.28
Rot. Bonds8

About 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67102220) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67102220
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCOCCNc1ccc(-c2cc(F)cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)cn1
InChIInChI=1S/C22H21FN6O3S/c1-32-9-8-25-20-7-2-14(12-26-20)19-11-16(23)10-15-13-27-22(29-21(15)19)28-17-3-5-18(6-4-17)33(24,30)31/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H2,24,30,31)(H,27,28,29)
InChIKeyMHFJAFPLSZJMPS-UHFFFAOYSA-N
XLogP3.28
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 67102220) is 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is COCCNc1ccc(-c2cc(F)cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)cn1.
What is the InChIKey of 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is MHFJAFPLSZJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-9-8-25-20-7-2-14(12-26-20)19-11-16(23)10-15-13-27-22(29-21(15)19)28-17-3-5-18(6-4-17)33(24,30)31/h2-7,10-13H,8-9H2,1H3,(H,25,26)(H2,24,30,31)(H,27,28,29).
What are the key properties of 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 468.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-8-[6-(2-methoxyethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67102220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).