N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C26H25F2N5O5S — CID 135197578

IUPACN-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H25F2N5O5S/c1-14-19-7-16(9-22(24(19)32-26(29)31-14)38-13-15-5-6-37-12-15)17-8-21(25(36-2)30-11-17)33-39(34,35)23-4-3-18(27)10-20(23)28/h3-4,7-11,15,33H,5-6,12-13H2,1-2H3,(H2,29,31,32)
InChIKeyRGXYXEURNXNTPI-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.09
Rot. Bonds8

About N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197578) has the molecular formula C26H25F2N5O5S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197578
Molecular FormulaC26H25F2N5O5S
Molecular Weight557.58 g/mol
Exact Mass557.15
IUPAC NameN-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H25F2N5O5S/c1-14-19-7-16(9-22(24(19)32-26(29)31-14)38-13-15-5-6-37-12-15)17-8-21(25(36-2)30-11-17)33-39(34,35)23-4-3-18(27)10-20(23)28/h3-4,7-11,15,33H,5-6,12-13H2,1-2H3,(H2,29,31,32)
InChIKeyRGXYXEURNXNTPI-UHFFFAOYSA-N
XLogP4.09
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197578) is N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OCC3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RGXYXEURNXNTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5S/c1-14-19-7-16(9-22(24(19)32-26(29)31-14)38-13-15-5-6-37-12-15)17-8-21(25(36-2)30-11-17)33-39(34,35)23-4-3-18(27)10-20(23)28/h3-4,7-11,15,33H,5-6,12-13H2,1-2H3,(H2,29,31,32).
What are the key properties of N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 557.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).