1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C23H28N6O3 — CID 118883628

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cncnc3)n2)c1
InChIInChI=1S/C23H28N6O3/c1-15-21(17-9-25-14-26-10-17)28-23(29-22(15)27-18-6-7-31-12-18)16-4-3-5-20(8-16)32-13-19(30)11-24-2/h3-5,8-10,14,18-19,24,30H,6-7,11-13H2,1-2H3,(H,27,28,29)/t18-,19?/m1/s1
InChIKeyLUMCKYNEIBNGSS-MRTLOADZSA-N
MW436.52 g/mol
LogP2.07
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883628) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883628
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cncnc3)n2)c1
InChIInChI=1S/C23H28N6O3/c1-15-21(17-9-25-14-26-10-17)28-23(29-22(15)27-18-6-7-31-12-18)16-4-3-5-20(8-16)32-13-19(30)11-24-2/h3-5,8-10,14,18-19,24,30H,6-7,11-13H2,1-2H3,(H,27,28,29)/t18-,19?/m1/s1
InChIKeyLUMCKYNEIBNGSS-MRTLOADZSA-N
XLogP2.07
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
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-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883483
1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 123805225
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-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
1-[3-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883846
1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883638
1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974460

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883628) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cncnc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is LUMCKYNEIBNGSS-MRTLOADZSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-21(17-9-25-14-26-10-17)28-23(29-22(15)27-18-6-7-31-12-18)16-4-3-5-20(8-16)32-13-19(30)11-24-2/h3-5,8-10,14,18-19,24,30H,6-7,11-13H2,1-2H3,(H,27,28,29)/t18-,19?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 436.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).