7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide

C26H33FN6O7S — CID 171740306

IUPAC7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(OCCCCCCC(=O)NO)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H33FN6O7S/c1-38-25-20(32-41(2,36)37)13-17(16-28-25)23-19-14-18(27)15-21(40-10-6-4-3-5-7-22(34)31-35)24(19)30-26(29-23)33-8-11-39-12-9-33/h13-16,32,35H,3-12H2,1-2H3,(H,31,34)
InChIKeyVTTIHTFKLCKESL-UHFFFAOYSA-N
MW592.65 g/mol
LogP2.88
Rot. Bonds13

About 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide

7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide (PubChem CID 171740306) has the molecular formula C26H33FN6O7S and a molecular weight of 592.65 g/mol. Its IUPAC name is 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide
PubChem CID171740306
Molecular FormulaC26H33FN6O7S
Molecular Weight592.65 g/mol
Exact Mass592.21
IUPAC Name7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(OCCCCCCC(=O)NO)cc(F)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H33FN6O7S/c1-38-25-20(32-41(2,36)37)13-17(16-28-25)23-19-14-18(27)15-21(40-10-6-4-3-5-7-22(34)31-35)24(19)30-26(29-23)33-8-11-39-12-9-33/h13-16,32,35H,3-12H2,1-2H3,(H,31,34)
InChIKeyVTTIHTFKLCKESL-UHFFFAOYSA-N
XLogP2.88
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The IUPAC name of 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide (CID 171740306) is 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide.
What is the SMILES notation for 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The canonical SMILES for 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(OCCCCCCC(=O)NO)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
The InChIKey is VTTIHTFKLCKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O7S/c1-38-25-20(32-41(2,36)37)13-17(16-28-25)23-19-14-18(27)15-21(40-10-6-4-3-5-7-22(34)31-35)24(19)30-26(29-23)33-8-11-39-12-9-33/h13-16,32,35H,3-12H2,1-2H3,(H,31,34).
What are the key properties of 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide?
7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide has a molecular weight of 592.65 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxy-N-hydroxyheptanamide is sourced from PubChem (CID 171740306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).