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

C25H23F2N5O4S — CID 135197593

IUPACN-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N5O4S/c1-13-18-8-14(10-21(36-17-4-3-5-17)23(18)31-25(28)30-13)15-9-20(24(35-2)29-12-15)32-37(33,34)22-7-6-16(26)11-19(22)27/h6-12,17,32H,3-5H2,1-2H3,(H2,28,30,31)
InChIKeyOEZASBKKYFBCDF-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.60
Rot. Bonds7

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

N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197593) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197593
Molecular FormulaC25H23F2N5O4S
Molecular Weight527.55 g/mol
Exact Mass527.14
IUPAC NameN-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N5O4S/c1-13-18-8-14(10-21(36-17-4-3-5-17)23(18)31-25(28)30-13)15-9-20(24(35-2)29-12-15)32-37(33,34)22-7-6-16(26)11-19(22)27/h6-12,17,32H,3-5H2,1-2H3,(H2,28,30,31)
InChIKeyOEZASBKKYFBCDF-UHFFFAOYSA-N
XLogP4.60
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197593) is N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is OEZASBKKYFBCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-13-18-8-14(10-21(36-17-4-3-5-17)23(18)31-25(28)30-13)15-9-20(24(35-2)29-12-15)32-37(33,34)22-7-6-16(26)11-19(22)27/h6-12,17,32H,3-5H2,1-2H3,(H2,28,30,31).
What are the key properties of N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 527.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-8-cyclobutyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).