[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate

C25H22FN3O5 — CID 22624931

IUPAC[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Nc2ncnc3cc(OCc4ccccc4)c(OC)cc23)c(F)cc1C
InChIInChI=1S/C25H22FN3O5/c1-15-9-18(26)20(12-21(15)34-25(30)32-3)29-24-17-10-22(31-2)23(11-19(17)27-14-28-24)33-13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,27,28,29)
InChIKeyZRXPUXNZEDZJRH-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.55
Rot. Bonds7

About [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate

[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate (PubChem CID 22624931) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
PubChem CID22624931
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Nc2ncnc3cc(OCc4ccccc4)c(OC)cc23)c(F)cc1C
InChIInChI=1S/C25H22FN3O5/c1-15-9-18(26)20(12-21(15)34-25(30)32-3)29-24-17-10-22(31-2)23(11-19(17)27-14-28-24)33-13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,27,28,29)
InChIKeyZRXPUXNZEDZJRH-UHFFFAOYSA-N
XLogP5.55
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate with MolForge

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Related Compounds

[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(2-bromo-4-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
CID 141250948
N-(4-bromo-2-fluorophenyl)-6-methyl-7-phenylmethoxyquinazolin-4-amine
CID 141288058
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 22624902
N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
CID 22732318
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
[5-[[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenyl] acetate
CID 11037387
4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-ol
CID 135549384
[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate
CID 67671472
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
N-(2-fluoro-4-phenoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 122628529

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate?
The IUPAC name of [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate (CID 22624931) is [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate.
What is the SMILES notation for [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate?
The canonical SMILES for [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate is COC(=O)Oc1cc(Nc2ncnc3cc(OCc4ccccc4)c(OC)cc23)c(F)cc1C.
What is the InChIKey of [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate?
The InChIKey is ZRXPUXNZEDZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-15-9-18(26)20(12-21(15)34-25(30)32-3)29-24-17-10-22(31-2)23(11-19(17)27-14-28-24)33-13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,27,28,29).
What are the key properties of [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate?
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate has a molecular weight of 463.47 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate is sourced from PubChem (CID 22624931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).