N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide

C29H29FN6O4S — CID 86274146

IUPACN-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C29H29FN6O4S/c1-3-14-41(37,38)35-24-9-4-6-19(26(24)30)18-15-21-27(25(16-18)39-2)32-28(33-29(21)36-10-12-40-13-11-36)20-7-5-8-23-22(20)17-31-34-23/h4-9,15-17,35H,3,10-14H2,1-2H3,(H,31,34)
InChIKeyQXJWFOHMLMCRFL-UHFFFAOYSA-N
MW576.65 g/mol
LogP4.98
Rot. Bonds8

About N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide

N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 86274146) has the molecular formula C29H29FN6O4S and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID86274146
Molecular FormulaC29H29FN6O4S
Molecular Weight576.65 g/mol
Exact Mass576.20
IUPAC NameN-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C29H29FN6O4S/c1-3-14-41(37,38)35-24-9-4-6-19(26(24)30)18-15-21-27(25(16-18)39-2)32-28(33-29(21)36-10-12-40-13-11-36)20-7-5-8-23-22(20)17-31-34-23/h4-9,15-17,35H,3,10-14H2,1-2H3,(H,31,34)
InChIKeyQXJWFOHMLMCRFL-UHFFFAOYSA-N
XLogP4.98
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US11534443, Example 64
CID 135197571
N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945323
(S)-N-(4-(4-amino-7-(2-(dimethylamino)pyrimidin-5-yl)-1-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 168946043
N-(4-(4-amino-1-methyl-7-(pyridin-4-yl)-1H-pyrazolo [4,3-c] pyridin-3-yl)-2-((4-fluorobenzyl) oxy)phenyl) ethane-sulfonamide
CID 175682914
(S)-N-(4-(4-amino-7-(2-(dimethylamino)pyridin-4-yl)-1-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175682971
(S)-N-(4-(4-amino-1-methyl-7-(2-morpholinopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175682999
(S)-N-(4-(4-amino-1-methyl-7-(6-morpholinopyridin-3-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175683001
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 169503087
N-(1h-Indazol-6-Yl)-8-Piperidin-4-Yloxy-6-Propyl-Quinazolin-2-Amine
CID 78210204
6-(4-fluorophenyl)-8-methoxy-N-methyl-2-pyridazin-4-ylquinazolin-4-amine
CID 71179947
8-ethoxy-6-(2-fluorophenyl)-N-methyl-2-pyridazin-4-ylquinazolin-4-amine
CID 71180805
N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]thiophene-2-sulfonamide
CID 86272233

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide (CID 86274146) is N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3c2)c1F.
What is the InChIKey of N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is QXJWFOHMLMCRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4S/c1-3-14-41(37,38)35-24-9-4-6-19(26(24)30)18-15-21-27(25(16-18)39-2)32-28(33-29(21)36-10-12-40-13-11-36)20-7-5-8-23-22(20)17-31-34-23/h4-9,15-17,35H,3,10-14H2,1-2H3,(H,31,34).
What are the key properties of N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 576.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 86274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).