N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C22H22N4O — CID 71624674

IUPACN-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C22H22N4O/c1-16-7-9-19(22(27)25-20-5-3-2-4-6-20)13-18(16)10-8-17-14-23-21-11-12-24-26(21)15-17/h7,9,11-15,20H,2-6H2,1H3,(H,25,27)
InChIKeyZFRVWRQOQJYXCC-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.50
Rot. Bonds2

About N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71624674) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71624674
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC NameN-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C22H22N4O/c1-16-7-9-19(22(27)25-20-5-3-2-4-6-20)13-18(16)10-8-17-14-23-21-11-12-24-26(21)15-17/h7,9,11-15,20H,2-6H2,1H3,(H,25,27)
InChIKeyZFRVWRQOQJYXCC-UHFFFAOYSA-N
XLogP3.50
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71624674) is N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is ZFRVWRQOQJYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-16-7-9-19(22(27)25-20-5-3-2-4-6-20)13-18(16)10-8-17-14-23-21-11-12-24-26(21)15-17/h7,9,11-15,20H,2-6H2,1H3,(H,25,27).
What are the key properties of N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 358.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71624674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).