[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate

C25H27Cl2FN4O6S — CID 72547383

IUPAC[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate
SMILESCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)[C@@H](C)OS(C)(=O)=O)CC1
InChIInChI=1S/C25H27Cl2FN4O6S/c1-4-36-20-12-19-16(24(30-13-29-19)31-18-6-5-17(26)22(27)23(18)28)11-21(20)37-15-7-9-32(10-8-15)25(33)14(2)38-39(3,34)35/h5-6,11-15H,4,7-10H2,1-3H3,(H,29,30,31)/t14-/m1/s1
InChIKeyDCRQTGXMBGOZDR-CQSZACIVSA-N
MW601.48 g/mol
LogP4.95
Rot. Bonds9

About [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate

[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate (PubChem CID 72547383) has the molecular formula C25H27Cl2FN4O6S and a molecular weight of 601.48 g/mol. Its IUPAC name is [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate
PubChem CID72547383
Molecular FormulaC25H27Cl2FN4O6S
Molecular Weight601.48 g/mol
Exact Mass600.10
IUPAC Name[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate
SMILESCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)[C@@H](C)OS(C)(=O)=O)CC1
InChIInChI=1S/C25H27Cl2FN4O6S/c1-4-36-20-12-19-16(24(30-13-29-19)31-18-6-5-17(26)22(27)23(18)28)11-21(20)37-15-7-9-32(10-8-15)25(33)14(2)38-39(3,34)35/h5-6,11-15H,4,7-10H2,1-3H3,(H,29,30,31)/t14-/m1/s1
InChIKeyDCRQTGXMBGOZDR-CQSZACIVSA-N
XLogP4.95
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate (CID 72547383) is [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate is CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)[C@@H](C)OS(C)(=O)=O)CC1.
What is the InChIKey of [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate?
The InChIKey is DCRQTGXMBGOZDR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O6S/c1-4-36-20-12-19-16(24(30-13-29-19)31-18-6-5-17(26)22(27)23(18)28)11-21(20)37-15-7-9-32(10-8-15)25(33)14(2)38-39(3,34)35/h5-6,11-15H,4,7-10H2,1-3H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate?
[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate has a molecular weight of 601.48 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate is sourced from PubChem (CID 72547383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).