6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide

C27H27F2N5O6S — CID 155544267

IUPAC6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide
SMILESCOc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O6S/c1-16-20-10-17(12-23(26(20)32-15-31-16)40-9-5-3-4-6-25(35)33-36)18-11-22(27(39-2)30-14-18)34-41(37,38)24-8-7-19(28)13-21(24)29/h7-8,10-15,34,36H,3-6,9H2,1-2H3,(H,33,35)
InChIKeyKLMHXDOTAKKHQU-UHFFFAOYSA-N
MW587.61 g/mol
LogP4.53
Rot. Bonds12

About 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide

6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide (PubChem CID 155544267) has the molecular formula C27H27F2N5O6S and a molecular weight of 587.61 g/mol. Its IUPAC name is 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide
PubChem CID155544267
Molecular FormulaC27H27F2N5O6S
Molecular Weight587.61 g/mol
Exact Mass587.17
IUPAC Name6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide
SMILESCOc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F2N5O6S/c1-16-20-10-17(12-23(26(20)32-15-31-16)40-9-5-3-4-6-25(35)33-36)18-11-22(27(39-2)30-14-18)34-41(37,38)24-8-7-19(28)13-21(24)29/h7-8,10-15,34,36H,3-6,9H2,1-2H3,(H,33,35)
InChIKeyKLMHXDOTAKKHQU-UHFFFAOYSA-N
XLogP4.53
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide?
The IUPAC name of 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide (CID 155544267) is 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide.
What is the SMILES notation for 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide?
The canonical SMILES for 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide is COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide?
The InChIKey is KLMHXDOTAKKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O6S/c1-16-20-10-17(12-23(26(20)32-15-31-16)40-9-5-3-4-6-25(35)33-36)18-11-22(27(39-2)30-14-18)34-41(37,38)24-8-7-19(28)13-21(24)29/h7-8,10-15,34,36H,3-6,9H2,1-2H3,(H,33,35).
What are the key properties of 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide?
6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide has a molecular weight of 587.61 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide is sourced from PubChem (CID 155544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).