(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

C25H27FN8O2 — CID 163885864

IUPAC(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
SMILES[2H]C([2H])([2H])OC[C@@H]1Cn2cc(-c3nc(Nc4ccnn4C([2H])([2H])[2H])ncc3C)nc2C(=O)N1C([2H])([2H])c1ccc(C)c(F)c1
InChIInChI=1S/C25H27FN8O2/c1-15-5-6-17(9-19(15)26)11-34-18(14-36-4)12-33-13-20(29-23(33)24(34)35)22-16(2)10-27-25(31-22)30-21-7-8-28-32(21)3/h5-10,13,18H,11-12,14H2,1-4H3,(H,27,30,31)/t18-/m0/s1/i3D3,4D3,11D2
InChIKeyMDWCWOSPOXROTF-UWFRBFFFSA-N
MW498.59 g/mol
LogP3.24
Rot. Bonds9

About (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one (PubChem CID 163885864) has the molecular formula C25H27FN8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
PubChem CID163885864
Molecular FormulaC25H27FN8O2
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
SMILES[2H]C([2H])([2H])OC[C@@H]1Cn2cc(-c3nc(Nc4ccnn4C([2H])([2H])[2H])ncc3C)nc2C(=O)N1C([2H])([2H])c1ccc(C)c(F)c1
InChIInChI=1S/C25H27FN8O2/c1-15-5-6-17(9-19(15)26)11-34-18(14-36-4)12-33-13-20(29-23(33)24(34)35)22-16(2)10-27-25(31-22)30-21-7-8-28-32(21)3/h5-10,13,18H,11-12,14H2,1-4H3,(H,27,30,31)/t18-/m0/s1/i3D3,4D3,11D2
InChIKeyMDWCWOSPOXROTF-UWFRBFFFSA-N
XLogP3.24
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-6-(methoxymethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trideuteriomethyl)pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trideuteriomethyl)pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-6-(trideuteriomethoxymethyl)-2-[5-(trideuteriomethyl)-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[(3-fluoro-4-methylphenyl)methyl]-6-(methoxymethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trideuteriomethyl)pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one;7-[(3-fluoro-4-methylphenyl)methyl]-2-[2-[(2-methylpyrazol-3-yl)amino]-5-(trideuteriomethyl)pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 163885888
(6R)-6-[dideuterio(trideuteriomethoxy)methyl]-7-[(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 163962916
6-[dideuterio(trideuteriomethoxy)methyl]-7-[(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 163885876
6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-7-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116795
2-(2-chloro-5-methylpyrimidin-4-yl)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116683
4-[5-[(2-chlorophenyl)-difluoromethyl]-7-(methoxymethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376511
(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 167270603
(6R)-2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-7-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 146270192
(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-2-[(1-methylindazol-6-yl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270289
2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid
CID 164950804
2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-7-[(6-methyl-2-pyridinyl)methyl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116709
5-methyl-2-N-(2-methylpyrazol-3-yl)pyrimidine-2,4-diamine
CID 69083953

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one (CID 163885864) is (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one is [2H]C([2H])([2H])OC[C@@H]1Cn2cc(-c3nc(Nc4ccnn4C([2H])([2H])[2H])ncc3C)nc2C(=O)N1C([2H])([2H])c1ccc(C)c(F)c1.
What is the InChIKey of (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one?
The InChIKey is MDWCWOSPOXROTF-UWFRBFFFSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-15-5-6-17(9-19(15)26)11-34-18(14-36-4)12-33-13-20(29-23(33)24(34)35)22-16(2)10-27-25(31-22)30-21-7-8-28-32(21)3/h5-10,13,18H,11-12,14H2,1-4H3,(H,27,30,31)/t18-/m0/s1/i3D3,4D3,11D2.
What are the key properties of (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one?
(6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one has a molecular weight of 498.59 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[dideuterio-(3-fluoro-4-methylphenyl)methyl]-2-[5-methyl-2-[[2-(trideuteriomethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-6-(trideuteriomethoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one is sourced from PubChem (CID 163885864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).