6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane

C26H31F2N7O2S — CID 166169023

IUPAC6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane
SMILESC1COC2(C1)CCNCC2.CCN(C)SNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2F)c1C#N
InChIInChI=1S/C18H16F2N6OS.C8H15NO/c1-3-26(2)28-25-12-5-4-11(19)17(10(12)8-21)24-14-7-6-13-15(16(14)20)18(27)23-9-22-13;1-2-8(10-7-1)3-5-9-6-4-8/h4-7,9,24-25H,3H2,1-2H3,(H,22,23,27);9H,1-7H2
InChIKeyZJHAAUQLLZPKQM-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.66
Rot. Bonds6

About 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane

6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane (PubChem CID 166169023) has the molecular formula C26H31F2N7O2S and a molecular weight of 543.64 g/mol. Its IUPAC name is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane
PubChem CID166169023
Molecular FormulaC26H31F2N7O2S
Molecular Weight543.64 g/mol
Exact Mass543.22
IUPAC Name6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane
SMILESC1COC2(C1)CCNCC2.CCN(C)SNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2F)c1C#N
InChIInChI=1S/C18H16F2N6OS.C8H15NO/c1-3-26(2)28-25-12-5-4-11(19)17(10(12)8-21)24-14-7-6-13-15(16(14)20)18(27)23-9-22-13;1-2-8(10-7-1)3-5-9-6-4-8/h4-7,9,24-25H,3H2,1-2H3,(H,22,23,27);9H,1-7H2
InChIKeyZJHAAUQLLZPKQM-UHFFFAOYSA-N
XLogP4.66
TPSA118.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane (CID 166169023) is 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane is C1COC2(C1)CCNCC2.CCN(C)SNc1ccc(F)c(Nc2ccc3nc[nH]c(=O)c3c2F)c1C#N.
What is the InChIKey of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane?
The InChIKey is ZJHAAUQLLZPKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6OS.C8H15NO/c1-3-26(2)28-25-12-5-4-11(19)17(10(12)8-21)24-14-7-6-13-15(16(14)20)18(27)23-9-22-13;1-2-8(10-7-1)3-5-9-6-4-8/h4-7,9,24-25H,3H2,1-2H3,(H,22,23,27);9H,1-7H2.
What are the key properties of 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane?
6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane has a molecular weight of 543.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[(5-fluoro-4-oxo-3H-quinazolin-6-yl)amino]benzonitrile;1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 166169023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).