CID 174104372

C23H23F4N4O4Si — CID 174104372

IUPAC—
SMILESCOc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3)c2cc1OC[Si]1CN(C)C(=O)CO1
InChIInChI=1S/C23H23F4N4O4Si/c1-13-29-18-8-19(33-3)20(34-12-36-11-31(2)21(32)10-35-36)7-17(18)22(30-13)28-9-14-4-15(23(25,26)27)6-16(24)5-14/h4-8H,9-12H2,1-3H3,(H,28,29,30)
InChIKeyXQXLOKLHBHPNEC-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.65
Rot. Bonds7

About CID 174104372

CID 174104372 (PubChem CID 174104372) has the molecular formula C23H23F4N4O4Si and a molecular weight of 523.54 g/mol.

Molecular Properties

Compound NameCID 174104372
PubChem CID174104372
Molecular FormulaC23H23F4N4O4Si
Molecular Weight523.54 g/mol
Exact Mass523.14
IUPAC Name—
SMILESCOc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3)c2cc1OC[Si]1CN(C)C(=O)CO1
InChIInChI=1S/C23H23F4N4O4Si/c1-13-29-18-8-19(33-3)20(34-12-36-11-31(2)21(32)10-35-36)7-17(18)22(30-13)28-9-14-4-15(23(25,26)27)6-16(24)5-14/h4-8H,9-12H2,1-3H3,(H,28,29,30)
InChIKeyXQXLOKLHBHPNEC-UHFFFAOYSA-N
XLogP3.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
CID 167197929
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate
CID 167197066
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
CID 170146872
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
CID 170146235
N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]-6-(2,3-dimethoxypropoxy)-7-methoxy-2-methylquinazolin-4-amine
CID 170146881
N-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,3-dimethoxypropoxy)-7-methoxy-2-methylquinazolin-4-amine
CID 170146882
7-methoxy-2-methyl-6-[2-(trifluoromethoxy)ethoxy]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146898
7-methoxy-2-methyl-6-[[(2R)-oxolan-2-yl]methoxy]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]quinazolin-4-amine
CID 170146464
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146992

Frequently Asked Questions

What is the IUPAC name of CID 174104372?
The IUPAC name of CID 174104372 (CID 174104372) is not available.
What is the SMILES notation for CID 174104372?
The canonical SMILES for CID 174104372 is COc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3)c2cc1OC[Si]1CN(C)C(=O)CO1.
What is the InChIKey of CID 174104372?
The InChIKey is XQXLOKLHBHPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N4O4Si/c1-13-29-18-8-19(33-3)20(34-12-36-11-31(2)21(32)10-35-36)7-17(18)22(30-13)28-9-14-4-15(23(25,26)27)6-16(24)5-14/h4-8H,9-12H2,1-3H3,(H,28,29,30).
What are the key properties of CID 174104372?
CID 174104372 has a molecular weight of 523.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174104372 is sourced from PubChem (CID 174104372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).