(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide

C22H22N6O — CID 90545378

IUPAC(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H22N6O/c29-22(9-8-18-5-4-10-23-16-18)26-20-15-21(25-17-24-20)28-13-11-27(12-14-28)19-6-2-1-3-7-19/h1-10,15-17H,11-14H2,(H,24,25,26,29)/b9-8+
InChIKeySXRGPNYRXWGVRB-CMDGGOBGSA-N
MW386.46 g/mol
LogP2.85
Rot. Bonds5

About (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90545378) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90545378
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H22N6O/c29-22(9-8-18-5-4-10-23-16-18)26-20-15-21(25-17-24-20)28-13-11-27(12-14-28)19-6-2-1-3-7-19/h1-10,15-17H,11-14H2,(H,24,25,26,29)/b9-8+
InChIKeySXRGPNYRXWGVRB-CMDGGOBGSA-N
XLogP2.85
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71960586
2-(4-phenylphenyl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90545188
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334
(E)-3-(2-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71794814
2-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545166
1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
2,6-difluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545341
N-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 80754206
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
2,5-dichloro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545170
3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545167
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
CID 90545273

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide (CID 90545378) is (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1.
What is the InChIKey of (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SXRGPNYRXWGVRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22N6O/c29-22(9-8-18-5-4-10-23-16-18)26-20-15-21(25-17-24-20)28-13-11-27(12-14-28)19-6-2-1-3-7-19/h1-10,15-17H,11-14H2,(H,24,25,26,29)/b9-8+.
What are the key properties of (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 386.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).