1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C22H26N6O2 — CID 145048090

IUPAC1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3Cc4ccncc4C3)n2)c1
InChIInChI=1S/C22H26N6O2/c1-14-20(23)26-21(15-4-3-5-19(8-15)30-13-18(29)10-24-2)27-22(14)28-11-16-6-7-25-9-17(16)12-28/h3-9,18,24,29H,10-13H2,1-2H3,(H2,23,26,27)
InChIKeyKGCVOQJHZFHDKK-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.91
Rot. Bonds7

About 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145048090) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145048090
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3Cc4ccncc4C3)n2)c1
InChIInChI=1S/C22H26N6O2/c1-14-20(23)26-21(15-4-3-5-19(8-15)30-13-18(29)10-24-2)27-22(14)28-11-16-6-7-25-9-17(16)12-28/h3-9,18,24,29H,10-13H2,1-2H3,(H2,23,26,27)
InChIKeyKGCVOQJHZFHDKK-UHFFFAOYSA-N
XLogP1.91
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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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-[4-[6-amino-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-2,2-dimethylpiperazin-1-yl]ethanone
CID 145048041
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-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883896
1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048058
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 153202325
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-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
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
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 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) is 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3Cc4ccncc4C3)n2)c1.
What is the InChIKey of 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KGCVOQJHZFHDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-20(23)26-21(15-4-3-5-19(8-15)30-13-18(29)10-24-2)27-22(14)28-11-16-6-7-25-9-17(16)12-28/h3-9,18,24,29H,10-13H2,1-2H3,(H2,23,26,27).
What are the key properties of 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 406.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145048090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).