[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid

C26H24FN5O5 — CID 175518875

IUPAC[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid
SMILESCCCC(=O)N(Oc1cc(-c2cnc(OC)c(F)c2)cc2c(C)ncnc12)c1ccc(NC(=O)O)cc1
InChIInChI=1S/C26H24FN5O5/c1-4-5-23(33)32(19-8-6-18(7-9-19)31-26(34)35)37-22-12-16(10-20-15(2)29-14-30-24(20)22)17-11-21(27)25(36-3)28-13-17/h6-14,31H,4-5H2,1-3H3,(H,34,35)
InChIKeyUCIVTCGQIXYHJJ-UHFFFAOYSA-N
MW505.51 g/mol
LogP5.36
Rot. Bonds8

About [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid

[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid (PubChem CID 175518875) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid
PubChem CID175518875
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Name[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid
SMILESCCCC(=O)N(Oc1cc(-c2cnc(OC)c(F)c2)cc2c(C)ncnc12)c1ccc(NC(=O)O)cc1
InChIInChI=1S/C26H24FN5O5/c1-4-5-23(33)32(19-8-6-18(7-9-19)31-26(34)35)37-22-12-16(10-20-15(2)29-14-30-24(20)22)17-11-21(27)25(36-3)28-13-17/h6-14,31H,4-5H2,1-3H3,(H,34,35)
InChIKeyUCIVTCGQIXYHJJ-UHFFFAOYSA-N
XLogP5.36
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyheptanamide
CID 155511261
5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxypentanamide
CID 155517457
9-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxynonanamide
CID 155531296
6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyhexanamide
CID 155544267
8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide
CID 155561726
5-[[4-(Dimethylamino)-8-methoxy-2-methylquinolin-6-yl]methyl]pyrimidine-2,4-diamine
CID 14570339
5-[(8-Methoxy-4-methylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323035
5-[(8-Methoxy-2,4-dimethylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323062
PI3K/Hdac-IN-1
CID 138454792
6-(6-Methoxy-3-pyridinyl)-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
CID 145951752
6-(5-Fluoro-6-methoxy-3-pyridinyl)-4-methyl-8-(oxan-4-yloxy)quinazolin-2-amine
CID 145955956
8-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide
CID 155512340

Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid?
The IUPAC name of [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid (CID 175518875) is [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid.
What is the SMILES notation for [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid?
The canonical SMILES for [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid is CCCC(=O)N(Oc1cc(-c2cnc(OC)c(F)c2)cc2c(C)ncnc12)c1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid?
The InChIKey is UCIVTCGQIXYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-4-5-23(33)32(19-8-6-18(7-9-19)31-26(34)35)37-22-12-16(10-20-15(2)29-14-30-24(20)22)17-11-21(27)25(36-3)28-13-17/h6-14,31H,4-5H2,1-3H3,(H,34,35).
What are the key properties of [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid?
[4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid has a molecular weight of 505.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl-[6-(5-fluoro-6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyamino]phenyl]carbamic acid is sourced from PubChem (CID 175518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).