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]benzenesulfinamide

C32H25F3N6O3S — CID 138479743

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]benzenesulfinamide
SMILESCOc1cc(-c2cccc(NS(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C32H25F3N6O3S/c1-43-26-16-19(21-4-2-7-25(27(21)35)40-45(42)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-44-13-11-41)20-14-18-8-9-36-30(18)37-17-20/h2-9,14-17,40H,10-13H2,1H3,(H,36,37)
InChIKeySZVRSJBOABQESA-UHFFFAOYSA-N
MW630.65 g/mol
LogP6.24
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]benzenesulfinamide

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]benzenesulfinamide (PubChem CID 138479743) has the molecular formula C32H25F3N6O3S and a molecular weight of 630.65 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]benzenesulfinamide.

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]benzenesulfinamide
PubChem CID138479743
Molecular FormulaC32H25F3N6O3S
Molecular Weight630.65 g/mol
Exact Mass630.17
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]benzenesulfinamide
SMILESCOc1cc(-c2cccc(NS(=O)c3c(F)cccc3F)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C32H25F3N6O3S/c1-43-26-16-19(21-4-2-7-25(27(21)35)40-45(42)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-44-13-11-41)20-14-18-8-9-36-30(18)37-17-20/h2-9,14-17,40H,10-13H2,1H3,(H,36,37)
InChIKeySZVRSJBOABQESA-UHFFFAOYSA-N
XLogP6.24
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]benzenesulfinamide 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]benzenesulfinamide?
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]benzenesulfinamide (CID 138479743) 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]benzenesulfinamide.
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]benzenesulfinamide?
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]benzenesulfinamide is COc1cc(-c2cccc(NS(=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]benzenesulfinamide?
The InChIKey is SZVRSJBOABQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O3S/c1-43-26-16-19(21-4-2-7-25(27(21)35)40-45(42)29-23(33)5-3-6-24(29)34)15-22-28(26)38-31(39-32(22)41-10-12-44-13-11-41)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]benzenesulfinamide?
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]benzenesulfinamide has a molecular weight of 630.65 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzenesulfinamide is sourced from PubChem (CID 138479743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).