N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide

C27H26N6O2 — CID 46456871

IUPACN-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N6O2/c1-17(21-10-7-11-23(14-21)32-27(35)20-8-5-4-6-9-20)30-25(34)13-12-24-18(2)31-26-22(15-28)16-29-33(26)19(24)3/h4-11,14,16-17H,12-13H2,1-3H3,(H,30,34)(H,32,35)
InChIKeyWQXXWTYNVFGCMC-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.28
Rot. Bonds7

About N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide

N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide (PubChem CID 46456871) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
PubChem CID46456871
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC NameN-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N6O2/c1-17(21-10-7-11-23(14-21)32-27(35)20-8-5-4-6-9-20)30-25(34)13-12-24-18(2)31-26-22(15-28)16-29-33(26)19(24)3/h4-11,14,16-17H,12-13H2,1-3H3,(H,30,34)(H,32,35)
InChIKeyWQXXWTYNVFGCMC-UHFFFAOYSA-N
XLogP4.28
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55876598
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 55628734
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55623710
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 55622666
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide
CID 97026051
5,7-dimethyl-6-[3-oxo-3-[1-(3-propan-2-yloxyphenyl)ethylamino]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55849152
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46412579
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]pyridine-3-carbohydrazide
CID 55624516
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 86971040

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide (CID 46456871) is N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide?
The InChIKey is WQXXWTYNVFGCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-17(21-10-7-11-23(14-21)32-27(35)20-8-5-4-6-9-20)30-25(34)13-12-24-18(2)31-26-22(15-28)16-29-33(26)19(24)3/h4-11,14,16-17H,12-13H2,1-3H3,(H,30,34)(H,32,35).
What are the key properties of N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide?
N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide has a molecular weight of 466.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).