3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C26H25ClFN5O5S — CID 147240258

IUPAC3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O5S/c1-4-38-25-22(32-39(36,37)23-8-6-18(28)11-20(23)27)10-17(12-30-25)16-5-7-21-19(9-16)26(35)33(14-31-21)13-15(2)24(34)29-3/h5-12,14-15,32H,4,13H2,1-3H3,(H,29,34)
InChIKeyCKPYUSLYDAZVAA-UHFFFAOYSA-N
MW574.03 g/mol
LogP3.83
Rot. Bonds9

About 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147240258) has the molecular formula C26H25ClFN5O5S and a molecular weight of 574.03 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
PubChem CID147240258
Molecular FormulaC26H25ClFN5O5S
Molecular Weight574.03 g/mol
Exact Mass573.12
IUPAC Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
SMILESCCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN5O5S/c1-4-38-25-22(32-39(36,37)23-8-6-18(28)11-20(23)27)10-17(12-30-25)16-5-7-21-19(9-16)26(35)33(14-31-21)13-15(2)24(34)29-3/h5-12,14-15,32H,4,13H2,1-3H3,(H,29,34)
InChIKeyCKPYUSLYDAZVAA-UHFFFAOYSA-N
XLogP3.83
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147240258) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is CKPYUSLYDAZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O5S/c1-4-38-25-22(32-39(36,37)23-8-6-18(28)11-20(23)27)10-17(12-30-25)16-5-7-21-19(9-16)26(35)33(14-31-21)13-15(2)24(34)29-3/h5-12,14-15,32H,4,13H2,1-3H3,(H,29,34).
What are the key properties of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 574.03 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147240258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).