3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide

C22H32N6O — CID 55849136

IUPAC3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCCCN1CCCC(C)C1
InChIInChI=1S/C22H32N6O/c1-16-7-6-12-27(15-16)11-5-4-10-24-21(29)9-8-20-17(2)26-22-19(13-23)14-25-28(22)18(20)3/h14,16H,4-12,15H2,1-3H3,(H,24,29)
InChIKeyRAWBNJBCJPDTCY-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.78
Rot. Bonds8

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide (PubChem CID 55849136) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
PubChem CID55849136
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCCCN1CCCC(C)C1
InChIInChI=1S/C22H32N6O/c1-16-7-6-12-27(15-16)11-5-4-10-24-21(29)9-8-20-17(2)26-22-19(13-23)14-25-28(22)18(20)3/h14,16H,4-12,15H2,1-3H3,(H,24,29)
InChIKeyRAWBNJBCJPDTCY-UHFFFAOYSA-N
XLogP2.78
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]propanamide
CID 94120959
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
6-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 110888155
5,7-dimethyl-6-[3-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 86958228
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)propanamide
CID 46411974
N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 47056071
6-[3-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 97256352
3-(3,4-dimethylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 133199627
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]propanamide
CID 60571859
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 55819065
N-[4-(3-methylpiperidin-1-yl)butyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55717679
N-[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 98788083

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide?
The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide (CID 55849136) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide.
What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide?
The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCCCN1CCCC(C)C1.
What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide?
The InChIKey is RAWBNJBCJPDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-16-7-6-12-27(15-16)11-5-4-10-24-21(29)9-8-20-17(2)26-22-19(13-23)14-25-28(22)18(20)3/h14,16H,4-12,15H2,1-3H3,(H,24,29).
What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide?
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide is sourced from PubChem (CID 55849136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).