2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide

C32H25F3N6O4S — CID 86274862

IUPAC2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C32H25F3N6O4S/c1-44-26-16-19(21-4-2-7-25(27(21)35)40-46(42,43)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-45-13-11-41)20-14-18-8-9-36-30(18)37-17-20/h2-9,14-17,40H,10-13H2,1H3,(H,36,37)
InChIKeyKPXDBHOHENZITF-UHFFFAOYSA-N
MW646.65 g/mol
LogP5.90
Rot. Bonds7

About 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide (PubChem CID 86274862) has the molecular formula C32H25F3N6O4S and a molecular weight of 646.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide
PubChem CID86274862
Molecular FormulaC32H25F3N6O4S
Molecular Weight646.65 g/mol
Exact Mass646.16
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C32H25F3N6O4S/c1-44-26-16-19(21-4-2-7-25(27(21)35)40-46(42,43)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-45-13-11-41)20-14-18-8-9-36-30(18)37-17-20/h2-9,14-17,40H,10-13H2,1H3,(H,36,37)
InChIKeyKPXDBHOHENZITF-UHFFFAOYSA-N
XLogP5.90
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide (CID 86274862) is 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide is COc1cc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is KPXDBHOHENZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O4S/c1-44-26-16-19(21-4-2-7-25(27(21)35)40-46(42,43)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-45-13-11-41)20-14-18-8-9-36-30(18)37-17-20/h2-9,14-17,40H,10-13H2,1H3,(H,36,37).
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 646.65 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86274862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).