3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide

C25H21N5O — CID 155527646

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H21N5O/c1-17-8-9-20(25(31)29-23-6-4-3-5-7-23)12-18(17)10-11-19-13-21(14-27-24(19)26)22-15-28-30(2)16-22/h3-9,12-16H,1-2H3,(H2,26,27)(H,29,31)
InChIKeyGPMAICYMHLEGIU-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.02
Rot. Bonds3

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide (PubChem CID 155527646) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
PubChem CID155527646
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H21N5O/c1-17-8-9-20(25(31)29-23-6-4-3-5-7-23)12-18(17)10-11-19-13-21(14-27-24(19)26)22-15-28-30(2)16-22/h3-9,12-16H,1-2H3,(H2,26,27)(H,29,31)
InChIKeyGPMAICYMHLEGIU-UHFFFAOYSA-N
XLogP4.02
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide (CID 155527646) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide is Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide?
The InChIKey is GPMAICYMHLEGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-17-8-9-20(25(31)29-23-6-4-3-5-7-23)12-18(17)10-11-19-13-21(14-27-24(19)26)22-15-28-30(2)16-22/h3-9,12-16H,1-2H3,(H2,26,27)(H,29,31).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide has a molecular weight of 407.48 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide is sourced from PubChem (CID 155527646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).