2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C28H33FN6O2S — CID 166168027

IUPAC2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNCC5)CC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C28H33FN6O2S/c1-3-34(2)38-33-25-7-5-23(29)26(22(25)17-30)37-20-4-6-24-21(16-20)27(36)35(18-32-24)19-8-10-28(11-9-19)12-14-31-15-13-28/h4-7,16,18-19,31,33H,3,8-15H2,1-2H3
InChIKeyBCWWTKVJKHRZNI-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.61
Rot. Bonds7

About 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 166168027) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
PubChem CID166168027
Molecular FormulaC28H33FN6O2S
Molecular Weight536.68 g/mol
Exact Mass536.24
IUPAC Name2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNCC5)CC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C28H33FN6O2S/c1-3-34(2)38-33-25-7-5-23(29)26(22(25)17-30)37-20-4-6-24-21(16-20)27(36)35(18-32-24)19-8-10-28(11-9-19)12-14-31-15-13-28/h4-7,16,18-19,31,33H,3,8-15H2,1-2H3
InChIKeyBCWWTKVJKHRZNI-UHFFFAOYSA-N
XLogP5.61
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011318
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;molecular hydrogen
CID 177011945
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
CID 177011298
3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-(oxan-4-ylsulfanylamino)benzonitrile
CID 177011463
2-[3-[4-(3-azaspiro[5.5]undecan-9-yl)phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
CID 171070332
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 166168027) is 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCNCC5)CC4)c(=O)c3c2)c1C#N.
What is the InChIKey of 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The InChIKey is BCWWTKVJKHRZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2S/c1-3-34(2)38-33-25-7-5-23(29)26(22(25)17-30)37-20-4-6-24-21(16-20)27(36)35(18-32-24)19-8-10-28(11-9-19)12-14-31-15-13-28/h4-7,16,18-19,31,33H,3,8-15H2,1-2H3.
What are the key properties of 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 536.68 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 166168027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).