N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C25H25F2N5O4S — CID 135197570

IUPACN-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O4S/c1-15-19-9-16(11-22(24(19)30-14-29-15)36-8-7-32(2)3)17-10-21(25(35-4)28-13-17)31-37(33,34)23-6-5-18(26)12-20(23)27/h5-6,9-14,31H,7-8H2,1-4H3
InChIKeyJTKNTUYEJKSRDB-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.03
Rot. Bonds9

About N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197570) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197570
Molecular FormulaC25H25F2N5O4S
Molecular Weight529.57 g/mol
Exact Mass529.16
IUPAC NameN-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O4S/c1-15-19-9-16(11-22(24(19)30-14-29-15)36-8-7-32(2)3)17-10-21(25(35-4)28-13-17)31-37(33,34)23-6-5-18(26)12-20(23)27/h5-6,9-14,31H,7-8H2,1-4H3
InChIKeyJTKNTUYEJKSRDB-UHFFFAOYSA-N
XLogP4.03
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197570) is N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OCCN(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JTKNTUYEJKSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c1-15-19-9-16(11-22(24(19)30-14-29-15)36-8-7-32(2)3)17-10-21(25(35-4)28-13-17)31-37(33,34)23-6-5-18(26)12-20(23)27/h5-6,9-14,31H,7-8H2,1-4H3.
What are the key properties of N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-[2-(dimethylamino)ethoxy]-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).