(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide

C20H22N6O — CID 122289974

IUPAC(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1nc(NCCNC(=O)/C=C/c2ccccc2C)cc(-n2cccn2)n1
InChIInChI=1S/C20H22N6O/c1-15-6-3-4-7-17(15)8-9-20(27)22-12-11-21-18-14-19(25-16(2)24-18)26-13-5-10-23-26/h3-10,13-14H,11-12H2,1-2H3,(H,22,27)(H,21,24,25)/b9-8+
InChIKeyBLRZMMHXCKFEPT-CMDGGOBGSA-N
MW362.44 g/mol
LogP2.52
Rot. Bonds7

About (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (PubChem CID 122289974) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
PubChem CID122289974
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1nc(NCCNC(=O)/C=C/c2ccccc2C)cc(-n2cccn2)n1
InChIInChI=1S/C20H22N6O/c1-15-6-3-4-7-17(15)8-9-20(27)22-12-11-21-18-14-19(25-16(2)24-18)26-13-5-10-23-26/h3-10,13-14H,11-12H2,1-2H3,(H,22,27)(H,21,24,25)/b9-8+
InChIKeyBLRZMMHXCKFEPT-CMDGGOBGSA-N
XLogP2.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-methylphenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122292858
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
3-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butanamide
CID 121072306
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxypropanamide
CID 121072324
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122289934
(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 122289718
5-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122289913
2-(2-methoxyphenoxy)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122289854
(3S)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122289875

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (CID 122289974) is (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is Cc1nc(NCCNC(=O)/C=C/c2ccccc2C)cc(-n2cccn2)n1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The InChIKey is BLRZMMHXCKFEPT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N6O/c1-15-6-3-4-7-17(15)8-9-20(27)22-12-11-21-18-14-19(25-16(2)24-18)26-13-5-10-23-26/h3-10,13-14H,11-12H2,1-2H3,(H,22,27)(H,21,24,25)/b9-8+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide has a molecular weight of 362.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122289974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).