6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one

C23H31F4N7O — CID 163257250

IUPAC6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)nc(=O)n(C)c2N)CC1
InChIInChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)32(4)22(35)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31,35)/b18-12+/t14-/m1/s1
InChIKeyALEUCOUEAUZSPF-CRRKTRLDSA-N
MW497.54 g/mol
LogP2.98
Rot. Bonds6

About 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one

6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one (PubChem CID 163257250) has the molecular formula C23H31F4N7O and a molecular weight of 497.54 g/mol. Its IUPAC name is 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one
PubChem CID163257250
Molecular FormulaC23H31F4N7O
Molecular Weight497.54 g/mol
Exact Mass497.25
IUPAC Name6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)nc(=O)n(C)c2N)CC1
InChIInChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)32(4)22(35)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31,35)/b18-12+/t14-/m1/s1
InChIKeyALEUCOUEAUZSPF-CRRKTRLDSA-N
XLogP2.98
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one with MolForge

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Related Compounds

US10829487, Example I-10
CID 138750568
N-[(3-Fluorophenyl)methyl]-4-{3-methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazine-1-carboxamide
CID 53184244
4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(4-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184332
"4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(3-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide"
CID 87052650
4-[10-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958527
US20240051956, Example 12
CID 170692848
1-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 175681998
6-(difluoromethyl)-2-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)phenyl]pyrimidin-4(3H)-one
CID 135876524
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-3-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9891202
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,4-difluorophenyl)-N-methylpiperazine-1-carboxamide
CID 9934895
1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea
CID 15294912
1-[2-(4-fluorophenyl)-3-methyl-5,5-bis(trifluoromethyl)-4H-imidazol-4-yl]-1-methyl-3-octylurea;hydrochloride
CID 19927756

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one?
The IUPAC name of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one (CID 163257250) is 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one.
What is the SMILES notation for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one?
The canonical SMILES for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one is CC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)nc(=O)n(C)c2N)CC1.
What is the InChIKey of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one?
The InChIKey is ALEUCOUEAUZSPF-CRRKTRLDSA-N. The full InChI is InChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)32(4)22(35)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31,35)/b18-12+/t14-/m1/s1.
What are the key properties of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one?
6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one has a molecular weight of 497.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one is sourced from PubChem (CID 163257250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).