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

C25H37N5O3 — CID 149420309

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC[C@H]3C)n2)c1
InChIInChI=1S/C25H37N5O3/c1-17-13-27-8-9-30(17)25-18(2)23(11-19-7-10-32-15-19)28-24(29-25)20-5-4-6-22(12-20)33-16-21(31)14-26-3/h4-6,12,17,19,21,26-27,31H,7-11,13-16H2,1-3H3/t17-,19?,21?/m1/s1
InChIKeyYTAGWWAFCNJWHJ-FQVISZRSSA-N
MW455.60 g/mol
LogP1.79
Rot. Bonds9

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

1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 149420309) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID149420309
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC[C@H]3C)n2)c1
InChIInChI=1S/C25H37N5O3/c1-17-13-27-8-9-30(17)25-18(2)23(11-19-7-10-32-15-19)28-24(29-25)20-5-4-6-22(12-20)33-16-21(31)14-26-3/h4-6,12,17,19,21,26-27,31H,7-11,13-16H2,1-3H3/t17-,19?,21?/m1/s1
InChIKeyYTAGWWAFCNJWHJ-FQVISZRSSA-N
XLogP1.79
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147690304
4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 152808923
2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-N-(oxan-4-yl)-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide
CID 147428130
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-[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-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 149074943
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 149420309) is 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(CC3CCOC3)c(C)c(N3CCNC[C@H]3C)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is YTAGWWAFCNJWHJ-FQVISZRSSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-17-13-27-8-9-30(17)25-18(2)23(11-19-7-10-32-15-19)28-24(29-25)20-5-4-6-22(12-20)33-16-21(31)14-26-3/h4-6,12,17,19,21,26-27,31H,7-11,13-16H2,1-3H3/t17-,19?,21?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 455.60 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[(2R)-2-methylpiperazin-1-yl]-6-(oxolan-3-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 149420309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).