7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide

C28H29F2N5O6S — CID 155511261

IUPAC7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide
SMILESCOc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N5O6S/c1-17-21-11-18(13-24(27(21)33-16-32-17)41-10-6-4-3-5-7-26(36)34-37)19-12-23(28(40-2)31-15-19)35-42(38,39)25-9-8-20(29)14-22(25)30/h8-9,11-16,35,37H,3-7,10H2,1-2H3,(H,34,36)
InChIKeyUGMQLNOFTXSPRA-UHFFFAOYSA-N
MW601.63 g/mol
LogP4.92
Rot. Bonds13

About 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide

7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide (PubChem CID 155511261) has the molecular formula C28H29F2N5O6S and a molecular weight of 601.63 g/mol. Its IUPAC name is 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide
PubChem CID155511261
Molecular FormulaC28H29F2N5O6S
Molecular Weight601.63 g/mol
Exact Mass601.18
IUPAC Name7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide
SMILESCOc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N5O6S/c1-17-21-11-18(13-24(27(21)33-16-32-17)41-10-6-4-3-5-7-26(36)34-37)19-12-23(28(40-2)31-15-19)35-42(38,39)25-9-8-20(29)14-22(25)30/h8-9,11-16,35,37H,3-7,10H2,1-2H3,(H,34,36)
InChIKeyUGMQLNOFTXSPRA-UHFFFAOYSA-N
XLogP4.92
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.92
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 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The IUPAC name of 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide (CID 155511261) is 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide.
What is the SMILES notation for 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The canonical SMILES for 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide is COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The InChIKey is UGMQLNOFTXSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O6S/c1-17-21-11-18(13-24(27(21)33-16-32-17)41-10-6-4-3-5-7-26(36)34-37)19-12-23(28(40-2)31-15-19)35-42(38,39)25-9-8-20(29)14-22(25)30/h8-9,11-16,35,37H,3-7,10H2,1-2H3,(H,34,36).
What are the key properties of 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide has a molecular weight of 601.63 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 155511261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).