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

C20H21N5O — CID 122308286

IUPAC(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H21N5O/c1-16-6-2-3-7-17(16)8-9-20(26)22-11-10-21-18-14-19(24-15-23-18)25-12-4-5-13-25/h2-9,12-15H,10-11H2,1H3,(H,22,26)(H,21,23,24)/b9-8+
InChIKeyGUNPHSTYXFNLAR-CMDGGOBGSA-N
MW347.42 g/mol
LogP2.82
Rot. Bonds7

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

(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (PubChem CID 122308286) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
PubChem CID122308286
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
SMILESCc1ccccc1/C=C/C(=O)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H21N5O/c1-16-6-2-3-7-17(16)8-9-20(26)22-11-10-21-18-14-19(24-15-23-18)25-12-4-5-13-25/h2-9,12-15H,10-11H2,1H3,(H,22,26)(H,21,23,24)/b9-8+
InChIKeyGUNPHSTYXFNLAR-CMDGGOBGSA-N
XLogP2.82
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 122289718
(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122314391
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122292858
(E)-3-(2-methylphenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288698
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
2,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 71799988
(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122290942
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopentanecarboxamide
CID 71799969

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide (CID 122308286) is (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is Cc1ccccc1/C=C/C(=O)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
The InChIKey is GUNPHSTYXFNLAR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N5O/c1-16-6-2-3-7-17(16)8-9-20(26)22-11-10-21-18-14-19(24-15-23-18)25-12-4-5-13-25/h2-9,12-15H,10-11H2,1H3,(H,22,26)(H,21,23,24)/b9-8+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122308286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).