(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide

C21H24N6O — CID 122289718

IUPAC(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)/C=C/c3ccccc3C)ncn2)n1
InChIInChI=1S/C21H24N6O/c1-15-6-4-5-7-18(15)8-9-21(28)23-11-10-22-19-13-20(25-14-24-19)27-17(3)12-16(2)26-27/h4-9,12-14H,10-11H2,1-3H3,(H,23,28)(H,22,24,25)/b9-8+
InChIKeyLBEJNJQTMLYMHA-CMDGGOBGSA-N
MW376.46 g/mol
LogP2.83
Rot. Bonds7

About (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide

(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide (PubChem CID 122289718) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
PubChem CID122289718
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)/C=C/c3ccccc3C)ncn2)n1
InChIInChI=1S/C21H24N6O/c1-15-6-4-5-7-18(15)8-9-21(28)23-11-10-22-19-13-20(25-14-24-19)27-17(3)12-16(2)26-27/h4-9,12-14H,10-11H2,1-3H3,(H,23,28)(H,22,24,25)/b9-8+
InChIKeyLBEJNJQTMLYMHA-CMDGGOBGSA-N
XLogP2.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.83
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)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122314391
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 56699991
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122289648
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrrol-1-ylacetamide
CID 122289698
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121072405
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-naphthalen-2-ylurea
CID 121072721
4-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121072408
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122289694
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylthiophene-2-carboxamide
CID 122289638
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(4-fluorophenoxy)acetamide
CID 122289605

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide (CID 122289718) is (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide is Cc1cc(C)n(-c2cc(NCCNC(=O)/C=C/c3ccccc3C)ncn2)n1.
What is the InChIKey of (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide?
The InChIKey is LBEJNJQTMLYMHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-6-4-5-7-18(15)8-9-21(28)23-11-10-22-19-13-20(25-14-24-19)27-17(3)12-16(2)26-27/h4-9,12-14H,10-11H2,1-3H3,(H,23,28)(H,22,24,25)/b9-8+.
What are the key properties of (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide?
(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide has a molecular weight of 376.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 122289718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).