1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H36N6O4 — CID 144708191

IUPAC1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C25H36N6O4/c1-17-23(27-20-7-12-34-15-20)28-24(29-25(17)31-10-8-30(9-11-31)18(2)32)19-5-4-6-22(13-19)35-16-21(33)14-26-3/h4-6,13,20-21,26,33H,7-12,14-16H2,1-3H3,(H,27,28,29)
InChIKeyBOUKPJHOLJWSOP-UHFFFAOYSA-N
MW484.60 g/mol
LogP1.28
Rot. Bonds9

About 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 144708191) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID144708191
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)CC3)n2)c1
InChIInChI=1S/C25H36N6O4/c1-17-23(27-20-7-12-34-15-20)28-24(29-25(17)31-10-8-30(9-11-31)18(2)32)19-5-4-6-22(13-19)35-16-21(33)14-26-3/h4-6,13,20-21,26,33H,7-12,14-16H2,1-3H3,(H,27,28,29)
InChIKeyBOUKPJHOLJWSOP-UHFFFAOYSA-N
XLogP1.28
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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-(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-(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-(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-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 123805225
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
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-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118883876
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 90428267

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)CC3)n2)c1.
What is the InChIKey of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is BOUKPJHOLJWSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-17-23(27-20-7-12-34-15-20)28-24(29-25(17)31-10-8-30(9-11-31)18(2)32)19-5-4-6-22(13-19)35-16-21(33)14-26-3/h4-6,13,20-21,26,33H,7-12,14-16H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 484.60 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 144708191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).