2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide

C27H30F2N6O3 — CID 134382329

IUPAC2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C(=O)CO)[C@H](C)C3)nc2)cc1NC(C)c1c(F)cccc1F
InChIInChI=1S/C27H30F2N6O3/c1-16-14-34(9-10-35(16)24(37)15-36)27-31-12-19(13-32-27)18-7-8-20(26(38)30-3)23(11-18)33-17(2)25-21(28)5-4-6-22(25)29/h4-8,11-13,16-17,33,36H,9-10,14-15H2,1-3H3,(H,30,38)/t16-,17?/m1/s1
InChIKeySQXXUMTYRUXNJW-TZHYSIJRSA-N
MW524.57 g/mol
LogP2.98
Rot. Bonds7

About 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide

2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide (PubChem CID 134382329) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide
PubChem CID134382329
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cnc(N3CCN(C(=O)CO)[C@H](C)C3)nc2)cc1NC(C)c1c(F)cccc1F
InChIInChI=1S/C27H30F2N6O3/c1-16-14-34(9-10-35(16)24(37)15-36)27-31-12-19(13-32-27)18-7-8-20(26(38)30-3)23(11-18)33-17(2)25-21(28)5-4-6-22(25)29/h4-8,11-13,16-17,33,36H,9-10,14-15H2,1-3H3,(H,30,38)/t16-,17?/m1/s1
InChIKeySQXXUMTYRUXNJW-TZHYSIJRSA-N
XLogP2.98
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-fluorophenyl)ethylamino]-4-[2-(4-formylpiperazin-1-yl)pyrimidin-5-yl]-N-methylbenzamide
CID 145171746
1-[(2R)-4-(5-bromopyrimidin-2-yl)-2-methylpiperazin-1-yl]-2-hydroxyethanone
CID 122617132
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620298
2-[[2-(difluoromethoxy)phenyl]methylamino]-4-[2-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-N-methylbenzamide;hydroiodide
CID 145171789
2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
CID 122620345
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418
4-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-amino-N-methylbenzamide;9-(bromomethyl)-4,5-dihydro-1,4-benzothiazepin-3-one
CID 145171655
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 145171907

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide?
The IUPAC name of 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide (CID 134382329) is 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cnc(N3CCN(C(=O)CO)[C@H](C)C3)nc2)cc1NC(C)c1c(F)cccc1F.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide?
The InChIKey is SQXXUMTYRUXNJW-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-16-14-34(9-10-35(16)24(37)15-36)27-31-12-19(13-32-27)18-7-8-20(26(38)30-3)23(11-18)33-17(2)25-21(28)5-4-6-22(25)29/h4-8,11-13,16-17,33,36H,9-10,14-15H2,1-3H3,(H,30,38)/t16-,17?/m1/s1.
What are the key properties of 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide?
2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide has a molecular weight of 524.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)ethylamino]-4-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 134382329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).