6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile

C27H30FN5O2S — CID 166169061

IUPAC6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(NSC2CCCC2)ccc(F)c1Oc1ccc2ncn(CCC3CCNCC3)c(=O)c2c1
InChIInChI=1S/C27H30FN5O2S/c28-23-6-8-25(32-36-20-3-1-2-4-20)22(16-29)26(23)35-19-5-7-24-21(15-19)27(34)33(17-31-24)14-11-18-9-12-30-13-10-18/h5-8,15,17-18,20,30,32H,1-4,9-14H2
InChIKeyHEVFJZKACLHXSV-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.59
Rot. Bonds8

About 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile

6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile (PubChem CID 166169061) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
PubChem CID166169061
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(NSC2CCCC2)ccc(F)c1Oc1ccc2ncn(CCC3CCNCC3)c(=O)c2c1
InChIInChI=1S/C27H30FN5O2S/c28-23-6-8-25(32-36-20-3-1-2-4-20)22(16-29)26(23)35-19-5-7-24-21(15-19)27(34)33(17-31-24)14-11-18-9-12-30-13-10-18/h5-8,15,17-18,20,30,32H,1-4,9-14H2
InChIKeyHEVFJZKACLHXSV-UHFFFAOYSA-N
XLogP5.59
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
CID 164529525
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
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
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-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
CID 170189294
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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile?
The IUPAC name of 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile (CID 166169061) is 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile?
The canonical SMILES for 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile is N#Cc1c(NSC2CCCC2)ccc(F)c1Oc1ccc2ncn(CCC3CCNCC3)c(=O)c2c1.
What is the InChIKey of 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile?
The InChIKey is HEVFJZKACLHXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2S/c28-23-6-8-25(32-36-20-3-1-2-4-20)22(16-29)26(23)35-19-5-7-24-21(15-19)27(34)33(17-31-24)14-11-18-9-12-30-13-10-18/h5-8,15,17-18,20,30,32H,1-4,9-14H2.
What are the key properties of 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile?
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile has a molecular weight of 507.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 166169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).