N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide

C21H19N7O — CID 25195084

IUPACN-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIInChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
InChIKeyIJFMLKFWTKPUEN-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.31
Rot. Bonds6

About N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 25195084) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID25195084
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC NameN-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIInChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27)
InChIKeyIJFMLKFWTKPUEN-UHFFFAOYSA-N
XLogP3.31
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide (CID 25195084) is N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is IJFMLKFWTKPUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-16-3-1-2-4-17(16)26-20(29)15-7-5-14(6-8-15)13-24-21-23-11-9-18(27-21)19-10-12-25-28-19/h1-12H,13,22H2,(H,25,28)(H,26,29)(H,23,24,27).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 385.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 25195084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).