6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane

C31H39FN4O2S — CID 177011298

IUPAC6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
SMILESCC.CCCC1(CC)CC(n2cnc3ccc(Oc4c(F)ccc(NSC5CCCC5)c4C#N)cc3c2=O)C1
InChIInChI=1S/C29H33FN4O2S.C2H6/c1-3-13-29(4-2)15-19(16-29)34-18-32-25-11-9-20(14-22(25)28(34)35)36-27-23(17-31)26(12-10-24(27)30)33-37-21-7-5-6-8-21;1-2/h9-12,14,18-19,21,33H,3-8,13,15-16H2,1-2H3;1-2H3
InChIKeyNSTVULKRKQWGON-UHFFFAOYSA-N
MW550.74 g/mol
LogP8.76
Rot. Bonds9

About 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane

6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane (PubChem CID 177011298) has the molecular formula C31H39FN4O2S and a molecular weight of 550.74 g/mol. Its IUPAC name is 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
PubChem CID177011298
Molecular FormulaC31H39FN4O2S
Molecular Weight550.74 g/mol
Exact Mass550.28
IUPAC Name6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
SMILESCC.CCCC1(CC)CC(n2cnc3ccc(Oc4c(F)ccc(NSC5CCCC5)c4C#N)cc3c2=O)C1
InChIInChI=1S/C29H33FN4O2S.C2H6/c1-3-13-29(4-2)15-19(16-29)34-18-32-25-11-9-20(14-22(25)28(34)35)36-27-23(17-31)26(12-10-24(27)30)33-37-21-7-5-6-8-21;1-2/h9-12,14,18-19,21,33H,3-8,13,15-16H2,1-2H3;1-2H3
InChIKeyNSTVULKRKQWGON-UHFFFAOYSA-N
XLogP8.76
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
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
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-(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
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
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
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
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
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane?
The IUPAC name of 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane (CID 177011298) is 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane.
What is the SMILES notation for 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane?
The canonical SMILES for 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane is CC.CCCC1(CC)CC(n2cnc3ccc(Oc4c(F)ccc(NSC5CCCC5)c4C#N)cc3c2=O)C1.
What is the InChIKey of 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane?
The InChIKey is NSTVULKRKQWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2S.C2H6/c1-3-13-29(4-2)15-19(16-29)34-18-32-25-11-9-20(14-22(25)28(34)35)36-27-23(17-31)26(12-10-24(27)30)33-37-21-7-5-6-8-21;1-2/h9-12,14,18-19,21,33H,3-8,13,15-16H2,1-2H3;1-2H3.
What are the key properties of 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane?
6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane has a molecular weight of 550.74 g/mol, XLogP of 8.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane is sourced from PubChem (CID 177011298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).