[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C26H30F4N8O2 — CID 23653628

IUPAC[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36)
InChIKeyHKDAUWBQNJQYOP-UHFFFAOYSA-N
MW562.57 g/mol
LogP3.44
Rot. Bonds11

About [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 23653628) has the molecular formula C26H30F4N8O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID23653628
Molecular FormulaC26H30F4N8O2
Molecular Weight562.57 g/mol
Exact Mass562.24
IUPAC Name[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESCCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36)
InChIKeyHKDAUWBQNJQYOP-UHFFFAOYSA-N
XLogP3.44
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

Vicriviroc
CID 3009355
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
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
4-[(2,6-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 10071935
2-(3,5-Difluorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid (tetrahydro-pyran-4-ylmethyl)-amide
CID 10341839
2-(3-Fluorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzyl-amide
CID 10430464
2-(2,4-Difluorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid (tetrahydro-pyran-4-ylmethyl)amide
CID 16719315
2-(2,3-Difluoro-phenylamino)-4-tri-fluoromethyl-pyrimidin-5-carboxylic acid (tetrahydropyran-4-ylmethyl)-amide
CID 16720935
(4,6-Dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 21336308
N-(cyanomethyl)-4-(2-(3-fluoro-4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25059626
4-[(2,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561130

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 23653628) is [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1.
What is the InChIKey of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is HKDAUWBQNJQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O2/c1-2-40-12-11-37-7-9-38(10-8-37)23(39)21-17-35-25(36-22(21)26(28,29)30)32-14-19-5-3-18(4-6-19)13-31-24-33-15-20(27)16-34-24/h3-6,15-17H,2,7-14H2,1H3,(H,31,33,34)(H,32,35,36).
What are the key properties of [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
[4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 562.57 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethyl)piperazin-1-yl]-[2-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methylamino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 23653628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).