1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol

C24H32N6O3 — CID 118881223

IUPAC1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ncc(C)[nH]3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-16-13-26-24(27-16)21-12-22(30(3)18-7-9-32-10-8-18)29-23(28-21)17-5-4-6-20(11-17)33-15-19(31)14-25-2/h4-6,11-13,18-19,25,31H,7-10,14-15H2,1-3H3,(H,26,27)
InChIKeyHVLDRQKAYPKFQB-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.42
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881223) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881223
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ncc(C)[nH]3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-16-13-26-24(27-16)21-12-22(30(3)18-7-9-32-10-8-18)29-23(28-21)17-5-4-6-20(11-17)33-15-19(31)14-25-2/h4-6,11-13,18-19,25,31H,7-10,14-15H2,1-3H3,(H,26,27)
InChIKeyHVLDRQKAYPKFQB-UHFFFAOYSA-N
XLogP2.42
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878477
1-(cyclopropylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878481
Piperazine, 1-(2-methoxyphenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]-
CID 2812858
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(ethoxymethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 13621656
1-(3-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)benzyl)piperidine
CID 44408021
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734
(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643942
(2S)-2-[[6-[2-methoxy-4-[(2-piperazin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162646903
(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162666226
(2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162669485
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162670096

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881223) is 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ncc(C)[nH]3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is HVLDRQKAYPKFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-16-13-26-24(27-16)21-12-22(30(3)18-7-9-32-10-8-18)29-23(28-21)17-5-4-6-20(11-17)33-15-19(31)14-25-2/h4-6,11-13,18-19,25,31H,7-10,14-15H2,1-3H3,(H,26,27).
What are the key properties of 1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 452.56 g/mol, XLogP of 2.42, 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-[4-(5-methyl-1H-imidazol-2-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).