(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide

C21H22N6O — CID 122314391

IUPAC(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCCNc1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C21H22N6O/c1-16-6-2-3-7-17(16)9-10-21(28)24-13-12-23-19-14-20(26-15-25-19)27-18-8-4-5-11-22-18/h2-11,14-15H,12-13H2,1H3,(H,24,28)(H2,22,23,25,26,27)/b10-9+
InChIKeyZXCNQGWDGFEAAO-MDZDMXLPSA-N
MW374.45 g/mol
LogP3.17
Rot. Bonds8

About (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 122314391) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID122314391
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCCNc1cc(Nc2ccccn2)ncn1
InChIInChI=1S/C21H22N6O/c1-16-6-2-3-7-17(16)9-10-21(28)24-13-12-23-19-14-20(26-15-25-19)27-18-8-4-5-11-22-18/h2-11,14-15H,12-13H2,1H3,(H,24,28)(H2,22,23,25,26,27)/b10-9+
InChIKeyZXCNQGWDGFEAAO-MDZDMXLPSA-N
XLogP3.17
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'}

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Related Compounds

(E)-3-(2-methylphenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288698
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 122289718
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
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2,2-diphenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314152
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
2-phenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 71800128
(E)-3-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288699
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 71800240
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122292858
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide (CID 122314391) is (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide is Cc1ccccc1/C=C/C(=O)NCCNc1cc(Nc2ccccn2)ncn1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is ZXCNQGWDGFEAAO-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N6O/c1-16-6-2-3-7-17(16)9-10-21(28)24-13-12-23-19-14-20(26-15-25-19)27-18-8-4-5-11-22-18/h2-11,14-15H,12-13H2,1H3,(H,24,28)(H2,22,23,25,26,27)/b10-9+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 374.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122314391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).