2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C29H30F2N6O5S — CID 175876087

IUPAC2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N4CCN(C(=O)C(C)C(C)O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H30F2N6O5S/c1-17(18(2)38)29(39)37-10-8-36(9-11-37)27-22-12-19(4-6-24(22)33-16-34-27)20-13-25(28(42-3)32-15-20)35-43(40,41)26-7-5-21(30)14-23(26)31/h4-7,12-18,35,38H,8-11H2,1-3H3
InChIKeyGKHASYVRSGNCQS-UHFFFAOYSA-N
MW612.66 g/mol
LogP3.44
Rot. Bonds8

About 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 175876087) has the molecular formula C29H30F2N6O5S and a molecular weight of 612.66 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID175876087
Molecular FormulaC29H30F2N6O5S
Molecular Weight612.66 g/mol
Exact Mass612.20
IUPAC Name2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N4CCN(C(=O)C(C)C(C)O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H30F2N6O5S/c1-17(18(2)38)29(39)37-10-8-36(9-11-37)27-22-12-19(4-6-24(22)33-16-34-27)20-13-25(28(42-3)32-15-20)35-43(40,41)26-7-5-21(30)14-23(26)31/h4-7,12-18,35,38H,8-11H2,1-3H3
InChIKeyGKHASYVRSGNCQS-UHFFFAOYSA-N
XLogP3.44
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 171852872
N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid
CID 175876136
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 169171470
2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 70666718
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162669724
2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175875952
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162669761
N-[5-[3-cyano-4-[4-[(E)-4-oxopent-2-enoyl]piperazin-1-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 169171484
N-[5-[4-(2,5-dihydropyridin-4-yl)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 175875950
2,4-difluoro-N-[1-methyl-2-oxo-5-(4-piperazin-1-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 171852873
2,4-difluoro-N-[2-methoxy-5-[4-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162371676
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539863

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 175876087) is 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncnc(N4CCN(C(=O)C(C)C(C)O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is GKHASYVRSGNCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O5S/c1-17(18(2)38)29(39)37-10-8-36(9-11-37)27-22-12-19(4-6-24(22)33-16-34-27)20-13-25(28(42-3)32-15-20)35-43(40,41)26-7-5-21(30)14-23(26)31/h4-7,12-18,35,38H,8-11H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 612.66 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[4-[4-(3-hydroxy-2-methylbutanoyl)piperazin-1-yl]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 175876087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).