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

C28H27N5O — CID 85471072

IUPAC4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CN3CCCCC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H27N5O/c1-21-8-10-25(17-24(21)11-9-23-18-29-27-12-13-30-33(27)20-23)28(34)31-26-7-5-6-22(16-26)19-32-14-3-2-4-15-32/h5-8,10,12-13,16-18,20H,2-4,14-15,19H2,1H3,(H,31,34)
InChIKeyKEMVRVHTJFREJU-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.68
Rot. Bonds4

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

4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 85471072) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID85471072
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(CN3CCCCC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C28H27N5O/c1-21-8-10-25(17-24(21)11-9-23-18-29-27-12-13-30-33(27)20-23)28(34)31-26-7-5-6-22(16-26)19-32-14-3-2-4-15-32/h5-8,10,12-13,16-18,20H,2-4,14-15,19H2,1H3,(H,31,34)
InChIKeyKEMVRVHTJFREJU-UHFFFAOYSA-N
XLogP4.68
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 155981976
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528
1,3-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 34452654
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
N-[3-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851171
1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
CID 86620972

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 85471072) is 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2cccc(CN3CCCCC3)c2)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is KEMVRVHTJFREJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-21-8-10-25(17-24(21)11-9-23-18-29-27-12-13-30-33(27)20-23)28(34)31-26-7-5-6-22(16-26)19-32-14-3-2-4-15-32/h5-8,10,12-13,16-18,20H,2-4,14-15,19H2,1H3,(H,31,34).
What are the key properties of 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 449.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 85471072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).