2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone

C27H30FN5O2 — CID 147856111

IUPAC2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
SMILESCOCC(/C=C/c1ccc(F)cc1)N1CCN(c2ncc(C(=O)Cc3ccccc3N)cn2)CC1
InChIInChI=1S/C27H30FN5O2/c1-35-19-24(11-8-20-6-9-23(28)10-7-20)32-12-14-33(15-13-32)27-30-17-22(18-31-27)26(34)16-21-4-2-3-5-25(21)29/h2-11,17-18,24H,12-16,19,29H2,1H3/b11-8+
InChIKeyHVTSFIYSJLDNEY-DHZHZOJOSA-N
MW475.57 g/mol
LogP3.47
Rot. Bonds9

About 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone

2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 147856111) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
PubChem CID147856111
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
SMILESCOCC(/C=C/c1ccc(F)cc1)N1CCN(c2ncc(C(=O)Cc3ccccc3N)cn2)CC1
InChIInChI=1S/C27H30FN5O2/c1-35-19-24(11-8-20-6-9-23(28)10-7-20)32-12-14-33(15-13-32)27-30-17-22(18-31-27)26(34)16-21-4-2-3-5-25(21)29/h2-11,17-18,24H,12-16,19,29H2,1H3/b11-8+
InChIKeyHVTSFIYSJLDNEY-DHZHZOJOSA-N
XLogP3.47
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
2,4-Diamino-5-ketopyrimidine 20
CID 11975202
2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163
4-[(2,6-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 10071935
4-[(2-Aminobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 23071571
4-[(2,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561130
4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803357
4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 59634638
6-(2,6-Dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one
CID 71555419
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-{[3-(trifluoromethyl)phenyl]carbonyl}pyrimidine-2,4-diamine
CID 11974956

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone (CID 147856111) is 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone is COCC(/C=C/c1ccc(F)cc1)N1CCN(c2ncc(C(=O)Cc3ccccc3N)cn2)CC1.
What is the InChIKey of 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The InChIKey is HVTSFIYSJLDNEY-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-35-19-24(11-8-20-6-9-23(28)10-7-20)32-12-14-33(15-13-32)27-30-17-22(18-31-27)26(34)16-21-4-2-3-5-25(21)29/h2-11,17-18,24H,12-16,19,29H2,1H3/b11-8+.
What are the key properties of 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 475.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 147856111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).