9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide

C30H33F2N5O6S — CID 155531296

IUPAC9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide
SMILESCOc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H33F2N5O6S/c1-19-23-13-20(15-26(29(23)35-18-34-19)43-12-8-6-4-3-5-7-9-28(38)36-39)21-14-25(30(42-2)33-17-21)37-44(40,41)27-11-10-22(31)16-24(27)32/h10-11,13-18,37,39H,3-9,12H2,1-2H3,(H,36,38)
InChIKeyPVOSCHGFJJXMIX-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.70
Rot. Bonds15

About 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide

9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide (PubChem CID 155531296) has the molecular formula C30H33F2N5O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide.

Molecular Properties

Compound Name9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide
PubChem CID155531296
Molecular FormulaC30H33F2N5O6S
Molecular Weight629.69 g/mol
Exact Mass629.21
IUPAC Name9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide
SMILESCOc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H33F2N5O6S/c1-19-23-13-20(15-26(29(23)35-18-34-19)43-12-8-6-4-3-5-7-9-28(38)36-39)21-14-25(30(42-2)33-17-21)37-44(40,41)27-11-10-22(31)16-24(27)32/h10-11,13-18,37,39H,3-9,12H2,1-2H3,(H,36,38)
InChIKeyPVOSCHGFJJXMIX-UHFFFAOYSA-N
XLogP5.70
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.70
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 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide?
The IUPAC name of 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide (CID 155531296) is 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide.
What is the SMILES notation for 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide?
The canonical SMILES for 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide is COc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide?
The InChIKey is PVOSCHGFJJXMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O6S/c1-19-23-13-20(15-26(29(23)35-18-34-19)43-12-8-6-4-3-5-7-9-28(38)36-39)21-14-25(30(42-2)33-17-21)37-44(40,41)27-11-10-22(31)16-24(27)32/h10-11,13-18,37,39H,3-9,12H2,1-2H3,(H,36,38).
What are the key properties of 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide?
9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide has a molecular weight of 629.69 g/mol, XLogP of 5.70, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide is sourced from PubChem (CID 155531296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).