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

C26H25F2N5O5S — CID 135197594

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIInChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
InChIKeyDVLVYFPEVHXTKT-GOSISDBHSA-N
MW557.58 g/mol
LogP4.30
Rot. Bonds8

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

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197594) has the molecular formula C26H25F2N5O5S and a molecular weight of 557.58 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197594
Molecular FormulaC26H25F2N5O5S
Molecular Weight557.58 g/mol
Exact Mass557.15
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIInChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
InChIKeyDVLVYFPEVHXTKT-GOSISDBHSA-N
XLogP4.30
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197594) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-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-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is DVLVYFPEVHXTKT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 557.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).