2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H27F2N5O5S — CID 135197575

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O5S/c1-17-21-11-18(13-24(26(21)32-16-31-17)39-10-7-34-5-8-38-9-6-34)19-12-23(27(37-2)30-15-19)33-40(35,36)25-4-3-20(28)14-22(25)29/h3-4,11-16,33H,5-10H2,1-2H3
InChIKeyBEGSHQOQJPHHLL-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.80
Rot. Bonds9

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197575) has the molecular formula C27H27F2N5O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197575
Molecular FormulaC27H27F2N5O5S
Molecular Weight571.61 g/mol
Exact Mass571.17
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCN3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O5S/c1-17-21-11-18(13-24(26(21)32-16-31-17)39-10-7-34-5-8-38-9-6-34)19-12-23(27(37-2)30-15-19)33-40(35,36)25-4-3-20(28)14-22(25)29/h3-4,11-16,33H,5-10H2,1-2H3
InChIKeyBEGSHQOQJPHHLL-UHFFFAOYSA-N
XLogP3.80
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197575) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCCN3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is BEGSHQOQJPHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c1-17-21-11-18(13-24(26(21)32-16-31-17)39-10-7-34-5-8-38-9-6-34)19-12-23(27(37-2)30-15-19)33-40(35,36)25-4-3-20(28)14-22(25)29/h3-4,11-16,33H,5-10H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 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-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).