2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C27H32FN5O3S — CID 177011433

IUPAC2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C(C)COC4CCCCC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H32FN5O3S/c1-4-32(3)37-31-25-13-11-23(28)26(22(25)15-29)36-20-10-12-24-21(14-20)27(34)33(17-30-24)18(2)16-35-19-8-6-5-7-9-19/h10-14,17-19,31H,4-9,16H2,1-3H3
InChIKeyXPGWCDRXOYEHLJ-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.04
Rot. Bonds10

About 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 177011433) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
PubChem CID177011433
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C(C)COC4CCCCC4)c(=O)c3c2)c1C#N
InChIInChI=1S/C27H32FN5O3S/c1-4-32(3)37-31-25-13-11-23(28)26(22(25)15-29)36-20-10-12-24-21(14-20)27(34)33(17-30-24)18(2)16-35-19-8-6-5-7-9-19/h10-14,17-19,31H,4-9,16H2,1-3H3
InChIKeyXPGWCDRXOYEHLJ-UHFFFAOYSA-N
XLogP6.04
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
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-[1-[1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]pyrrolidin-3-yl]oxypropan-2-yl]-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011311
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
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
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
tert-butyl 4-[3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]butyl]piperidine-1-carboxylate
CID 166169047
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
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-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011919
2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide
CID 167237678
6-[3-[[ethyl(methyl)amino]sulfanylamino]-2,6-difluorophenoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)quinazolin-4-one
CID 166168877

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 177011433) is 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C(C)COC4CCCCC4)c(=O)c3c2)c1C#N.
What is the InChIKey of 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The InChIKey is XPGWCDRXOYEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-4-32(3)37-31-25-13-11-23(28)26(22(25)15-29)36-20-10-12-24-21(14-20)27(34)33(17-30-24)18(2)16-35-19-8-6-5-7-9-19/h10-14,17-19,31H,4-9,16H2,1-3H3.
What are the key properties of 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 525.65 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 177011433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).