ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile

C27H32N6OS — CID 166091127

IUPACethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile
SMILESCC.CCCOc1c(C)cc(C(C)n2cc(-c3ccc4cnc(NSC)nc4c3)cn2)cc1C#N
InChIInChI=1S/C25H26N6OS.C2H6/c1-5-8-32-24-16(2)9-20(10-21(24)12-26)17(3)31-15-22(14-28-31)18-6-7-19-13-27-25(30-33-4)29-23(19)11-18;1-2/h6-7,9-11,13-15,17H,5,8H2,1-4H3,(H,27,29,30);1-2H3
InChIKeyIIVJVKYSRWSHNH-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.79
Rot. Bonds8

About ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile

ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile (PubChem CID 166091127) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile.

Molecular Properties

Compound Nameethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile
PubChem CID166091127
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Nameethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile
SMILESCC.CCCOc1c(C)cc(C(C)n2cc(-c3ccc4cnc(NSC)nc4c3)cn2)cc1C#N
InChIInChI=1S/C25H26N6OS.C2H6/c1-5-8-32-24-16(2)9-20(10-21(24)12-26)17(3)31-15-22(14-28-31)18-6-7-19-13-27-25(30-33-4)29-23(19)11-18;1-2/h6-7,9-11,13-15,17H,5,8H2,1-4H3,(H,27,29,30);1-2H3
InChIKeyIIVJVKYSRWSHNH-UHFFFAOYSA-N
XLogP6.79
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide
CID 166091084
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
CID 166091024
N-[4-[[[1-[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]ethyl]pyrazol-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
CID 166044525
(2S)-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]-2-pyrrolidin-1-ylpropanamide
CID 138591844
3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile
CID 166090976
1-(3,5-dimethyl-4-propoxyphenyl)ethanol
CID 91657661
3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 143806580
2-(2-aminoquinazolin-7-yl)benzonitrile
CID 166358266
formic acid;7-[1-(3-methoxypropyl)pyrazol-4-yl]-N-[3-(4-methyl-2-pyridinyl)propyl]quinazolin-2-amine
CID 171675053
2-(4-hydroxypiperidin-1-yl)-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetamide
CID 138587464
N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]-1-benzofuran-6-carboxamide
CID 138590788
4-[(1R)-1-[4-[3-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazol-1-yl]ethyl]benzamide
CID 118208963

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile?
The IUPAC name of ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile (CID 166091127) is ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile.
What is the SMILES notation for ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile?
The canonical SMILES for ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile is CC.CCCOc1c(C)cc(C(C)n2cc(-c3ccc4cnc(NSC)nc4c3)cn2)cc1C#N.
What is the InChIKey of ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile?
The InChIKey is IIVJVKYSRWSHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS.C2H6/c1-5-8-32-24-16(2)9-20(10-21(24)12-26)17(3)31-15-22(14-28-31)18-6-7-19-13-27-25(30-33-4)29-23(19)11-18;1-2/h6-7,9-11,13-15,17H,5,8H2,1-4H3,(H,27,29,30);1-2H3.
What are the key properties of ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile?
ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile has a molecular weight of 488.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-[1-[4-[2-(methylsulfanylamino)quinazolin-7-yl]pyrazol-1-yl]ethyl]-2-propoxybenzonitrile is sourced from PubChem (CID 166091127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).