1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone

C23H34N6O3 — CID 145048041

IUPAC1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCN(C(C)=O)C(C)(C)C3)n2)c1
InChIInChI=1S/C23H34N6O3/c1-15-20(24)26-21(17-7-6-8-19(11-17)32-13-18(31)12-25-5)27-22(15)28-9-10-29(16(2)30)23(3,4)14-28/h6-8,11,18,25,31H,9-10,12-14H2,1-5H3,(H2,24,26,27)
InChIKeyRLRFZXZHYMYWMK-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.44
Rot. Bonds7

About 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone

1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone (PubChem CID 145048041) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone
PubChem CID145048041
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCN(C(C)=O)C(C)(C)C3)n2)c1
InChIInChI=1S/C23H34N6O3/c1-15-20(24)26-21(17-7-6-8-19(11-17)32-13-18(31)12-25-5)27-22(15)28-9-10-29(16(2)30)23(3,4)14-28/h6-8,11,18,25,31H,9-10,12-14H2,1-5H3,(H2,24,26,27)
InChIKeyRLRFZXZHYMYWMK-UHFFFAOYSA-N
XLogP1.44
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048090
2-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-N,N-dimethylacetamide;oxolane
CID 145048128
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048058
3-[[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-3-(hydroxymethyl)azetidin-3-yl]methyl]-1,1-dimethylurea
CID 118974487
1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane
CID 145047436
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881138
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118881187

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone (CID 145048041) is 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone is CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCN(C(C)=O)C(C)(C)C3)n2)c1.
What is the InChIKey of 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone?
The InChIKey is RLRFZXZHYMYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-15-20(24)26-21(17-7-6-8-19(11-17)32-13-18(31)12-25-5)27-22(15)28-9-10-29(16(2)30)23(3,4)14-28/h6-8,11,18,25,31H,9-10,12-14H2,1-5H3,(H2,24,26,27).
What are the key properties of 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone?
1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone has a molecular weight of 442.56 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 145048041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).