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

C29H27F3N6O4S — CID 86274393

IUPACN-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C29H27F3N6O4S/c1-41-23-15-18(24-21(31)3-4-22(25(24)32)37-43(39,40)12-2-6-30)14-20-26(23)35-28(36-29(20)38-8-10-42-11-9-38)19-13-17-5-7-33-27(17)34-16-19/h3-5,7,13-16,37H,2,6,8-12H2,1H3,(H,33,34)
InChIKeyAHUXCWLFJLUIHB-UHFFFAOYSA-N
MW612.63 g/mol
LogP5.06
Rot. Bonds9

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

N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86274393) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86274393
Molecular FormulaC29H27F3N6O4S
Molecular Weight612.63 g/mol
Exact Mass612.18
IUPAC NameN-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C29H27F3N6O4S/c1-41-23-15-18(24-21(31)3-4-22(25(24)32)37-43(39,40)12-2-6-30)14-20-26(23)35-28(36-29(20)38-8-10-42-11-9-38)19-13-17-5-7-33-27(17)34-16-19/h3-5,7,13-16,37H,2,6,8-12H2,1H3,(H,33,34)
InChIKeyAHUXCWLFJLUIHB-UHFFFAOYSA-N
XLogP5.06
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2,4-difluoro-N-[2-methoxy-5-(8-methoxy-4-methylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 135197572
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197577
N-[5-[2-amino-4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197578
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197594
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197611
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197613
N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197614
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197621
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197623
N-[5-(8-cyclopentyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197627
N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197630
N-[5-[2-amino-4-methyl-8-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197633

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide (CID 86274393) is N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide is COc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is AHUXCWLFJLUIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-41-23-15-18(24-21(31)3-4-22(25(24)32)37-43(39,40)12-2-6-30)14-20-26(23)35-28(36-29(20)38-8-10-42-11-9-38)19-13-17-5-7-33-27(17)34-16-19/h3-5,7,13-16,37H,2,6,8-12H2,1H3,(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 612.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86274393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).