N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide

C26H30FN5O5S — CID 164529522

IUPACN-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCn1cnc2ccc(Oc3c(F)ccc(NS(O)(O)C4CCCC4)c3C#N)cc2c1=O
InChIInChI=1S/C26H30FN5O5S/c1-17(33)31(2)12-5-13-32-16-29-23-10-8-18(14-20(23)26(32)34)37-25-21(15-28)24(11-9-22(25)27)30-38(35,36)19-6-3-4-7-19/h8-11,14,16,19,30,35-36H,3-7,12-13H2,1-2H3
InChIKeyNSOMPIBCMBXWHU-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.09
Rot. Bonds9

About N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide

N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide (PubChem CID 164529522) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
PubChem CID164529522
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC NameN-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCn1cnc2ccc(Oc3c(F)ccc(NS(O)(O)C4CCCC4)c3C#N)cc2c1=O
InChIInChI=1S/C26H30FN5O5S/c1-17(33)31(2)12-5-13-32-16-29-23-10-8-18(14-20(23)26(32)34)37-25-21(15-28)24(11-9-22(25)27)30-38(35,36)19-6-3-4-7-19/h8-11,14,16,19,30,35-36H,3-7,12-13H2,1-2H3
InChIKeyNSOMPIBCMBXWHU-UHFFFAOYSA-N
XLogP5.09
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
CID 164529525
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
N-[2-cyano-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide
CID 167237457
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[3-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]propyl]-4-oxoquinazoline
CID 166168034
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
6-(cyclopentylsulfanylamino)-2-[3-(3-ethyl-3-propylcyclobutyl)-4-oxoquinazolin-6-yl]oxy-3-fluorobenzonitrile;ethane
CID 177011298
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
tert-butyl 4-[4-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazine-1-carboxylate
CID 171070223

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide?
The IUPAC name of N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide (CID 164529522) is N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide?
The canonical SMILES for N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide is CC(=O)N(C)CCCn1cnc2ccc(Oc3c(F)ccc(NS(O)(O)C4CCCC4)c3C#N)cc2c1=O.
What is the InChIKey of N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide?
The InChIKey is NSOMPIBCMBXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-17(33)31(2)12-5-13-32-16-29-23-10-8-18(14-20(23)26(32)34)37-25-21(15-28)24(11-9-22(25)27)30-38(35,36)19-6-3-4-7-19/h8-11,14,16,19,30,35-36H,3-7,12-13H2,1-2H3.
What are the key properties of N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide?
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide has a molecular weight of 543.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide is sourced from PubChem (CID 164529522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).