2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C25H22F2N4O5S — CID 135197623

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O5S/c1-14-19-7-15(9-22(24(19)30-13-29-14)36-18-5-6-35-12-18)16-8-21(25(34-2)28-11-16)31-37(32,33)23-4-3-17(26)10-20(23)27/h3-4,7-11,13,18,31H,5-6,12H2,1-2H3/t18-/m1/s1
InChIKeyNMZOQFREGVBPSH-GOSISDBHSA-N
MW528.54 g/mol
LogP4.26
Rot. Bonds7

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197623) has the molecular formula C25H22F2N4O5S and a molecular weight of 528.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197623
Molecular FormulaC25H22F2N4O5S
Molecular Weight528.54 g/mol
Exact Mass528.13
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O5S/c1-14-19-7-15(9-22(24(19)30-13-29-14)36-18-5-6-35-12-18)16-8-21(25(34-2)28-11-16)31-37(32,33)23-4-3-17(26)10-20(23)27/h3-4,7-11,13,18,31H,5-6,12H2,1-2H3/t18-/m1/s1
InChIKeyNMZOQFREGVBPSH-GOSISDBHSA-N
XLogP4.26
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197623) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is NMZOQFREGVBPSH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F2N4O5S/c1-14-19-7-15(9-22(24(19)30-13-29-14)36-18-5-6-35-12-18)16-8-21(25(34-2)28-11-16)31-37(32,33)23-4-3-17(26)10-20(23)27/h3-4,7-11,13,18,31H,5-6,12H2,1-2H3/t18-/m1/s1.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 528.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).