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

C29H28F2N6O4S — CID 86272236

IUPAC3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C29H28F2N6O4S/c1-40-24-16-19(21-4-2-5-23(25(21)31)36-42(38,39)13-3-7-30)15-22-26(24)34-28(35-29(22)37-9-11-41-12-10-37)20-14-18-6-8-32-27(18)33-17-20/h2,4-6,8,14-17,36H,3,7,9-13H2,1H3,(H,32,33)
InChIKeyFJZIEDDVXBNATJ-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.93
Rot. Bonds9

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

3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 86272236) has the molecular formula C29H28F2N6O4S and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID86272236
Molecular FormulaC29H28F2N6O4S
Molecular Weight594.64 g/mol
Exact Mass594.19
IUPAC Name3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C29H28F2N6O4S/c1-40-24-16-19(21-4-2-5-23(25(21)31)36-42(38,39)13-3-7-30)15-22-26(24)34-28(35-29(22)37-9-11-41-12-10-37)20-14-18-6-8-32-27(18)33-17-20/h2,4-6,8,14-17,36H,3,7,9-13H2,1H3,(H,32,33)
InChIKeyFJZIEDDVXBNATJ-UHFFFAOYSA-N
XLogP4.93
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide (CID 86272236) is 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide is COc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is FJZIEDDVXBNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4S/c1-40-24-16-19(21-4-2-5-23(25(21)31)36-42(38,39)13-3-7-30)15-22-26(24)34-28(35-29(22)37-9-11-41-12-10-37)20-14-18-6-8-32-27(18)33-17-20/h2,4-6,8,14-17,36H,3,7,9-13H2,1H3,(H,32,33).
What are the key properties of 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide?
3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 594.64 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 86272236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).