[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate

C24H26FN5O5 — CID 21260355

IUPAC[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Nc2ncnc3cc(NC(=O)CCN4CCOCC4)ccc23)c(F)cc1C
InChIInChI=1S/C24H26FN5O5/c1-15-11-18(25)20(13-21(15)35-24(32)33-2)29-23-17-4-3-16(12-19(17)26-14-27-23)28-22(31)5-6-30-7-9-34-10-8-30/h3-4,11-14H,5-10H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyIQQSYBHHIMMTJC-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.63
Rot. Bonds7

About [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate

[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate (PubChem CID 21260355) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate
PubChem CID21260355
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Nc2ncnc3cc(NC(=O)CCN4CCOCC4)ccc23)c(F)cc1C
InChIInChI=1S/C24H26FN5O5/c1-15-11-18(25)20(13-21(15)35-24(32)33-2)29-23-17-4-3-16(12-19(17)26-14-27-23)28-22(31)5-6-30-7-9-34-10-8-30/h3-4,11-14H,5-10H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyIQQSYBHHIMMTJC-UHFFFAOYSA-N
XLogP3.63
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate?
The IUPAC name of [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate (CID 21260355) is [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate.
What is the SMILES notation for [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate?
The canonical SMILES for [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate is COC(=O)Oc1cc(Nc2ncnc3cc(NC(=O)CCN4CCOCC4)ccc23)c(F)cc1C.
What is the InChIKey of [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate?
The InChIKey is IQQSYBHHIMMTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-15-11-18(25)20(13-21(15)35-24(32)33-2)29-23-17-4-3-16(12-19(17)26-14-27-23)28-22(31)5-6-30-7-9-34-10-8-30/h3-4,11-14H,5-10H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate?
[4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate has a molecular weight of 483.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-methyl-5-[[7-(3-morpholin-4-ylpropanoylamino)quinazolin-4-yl]amino]phenyl] methyl carbonate is sourced from PubChem (CID 21260355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).