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

C24H32N6O3 — CID 118881209

IUPAC1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cn(C)cn3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-25-13-19(31)15-33-20-6-4-5-17(11-20)24-27-21(22-14-29(2)16-26-22)12-23(28-24)30(3)18-7-9-32-10-8-18/h4-6,11-12,14,16,18-19,25,31H,7-10,13,15H2,1-3H3
InChIKeyLUWKWNFTVSZLCX-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.12
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881209) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881209
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cn(C)cn3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-25-13-19(31)15-33-20-6-4-5-17(11-20)24-27-21(22-14-29(2)16-26-22)12-23(28-24)30(3)18-7-9-32-10-8-18/h4-6,11-12,14,16,18-19,25,31H,7-10,13,15H2,1-3H3
InChIKeyLUWKWNFTVSZLCX-UHFFFAOYSA-N
XLogP2.12
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881209) is 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-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-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cn(C)cn3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is LUWKWNFTVSZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-25-13-19(31)15-33-20-6-4-5-17(11-20)24-27-21(22-14-29(2)16-26-22)12-23(28-24)30(3)18-7-9-32-10-8-18/h4-6,11-12,14,16,18-19,25,31H,7-10,13,15H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(1-methylimidazol-4-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 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(1-methylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).