(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C22H17ClN6O — CID 122290582

IUPAC(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1
InChIInChI=1S/C22H17ClN6O/c23-19-5-2-1-4-16(19)6-11-22(30)28-18-9-7-17(8-10-18)27-20-14-21(25-15-24-20)29-13-3-12-26-29/h1-15H,(H,28,30)(H,24,25,27)/b11-6+
InChIKeyJFJNJVOHBZENHP-IZZDOVSWSA-N
MW416.87 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 122290582) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID122290582
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1
InChIInChI=1S/C22H17ClN6O/c23-19-5-2-1-4-16(19)6-11-22(30)28-18-9-7-17(8-10-18)27-20-14-21(25-15-24-20)29-13-3-12-26-29/h1-15H,(H,28,30)(H,24,25,27)/b11-6+
InChIKeyJFJNJVOHBZENHP-IZZDOVSWSA-N
XLogP4.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
2-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290694
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615
(E)-3-(2-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71794814
1-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]triazole-4-carboxamide
CID 122290639
1-(1,3-benzodioxol-5-yl)-3-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121073012
3-(2-chlorophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 966103
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122290573
(3S)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]oxolane-3-carboxamide
CID 122290663
2-(4-methoxyphenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290600
4-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122290710
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122290660

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 122290582) is (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is JFJNJVOHBZENHP-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H17ClN6O/c23-19-5-2-1-4-16(19)6-11-22(30)28-18-9-7-17(8-10-18)27-20-14-21(25-15-24-20)29-13-3-12-26-29/h1-15H,(H,28,30)(H,24,25,27)/b11-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 416.87 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).