1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C29H33N5O3 — CID 118881319

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H33N5O3/c1-30-18-22(35)19-37-23-7-3-6-20(16-23)29-32-27(25-8-4-10-26-24(25)9-5-13-31-26)17-28(33-29)34(2)21-11-14-36-15-12-21/h3-10,13,16-17,21-22,30,35H,11-12,14-15,18-19H2,1-2H3
InChIKeyDAYYLLLMMUSYTJ-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.93
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881319) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881319
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H33N5O3/c1-30-18-22(35)19-37-23-7-3-6-20(16-23)29-32-27(25-8-4-10-26-24(25)9-5-13-31-26)17-28(33-29)34(2)21-11-14-36-15-12-21/h3-10,13,16-17,21-22,30,35H,11-12,14-15,18-19H2,1-2H3
InChIKeyDAYYLLLMMUSYTJ-UHFFFAOYSA-N
XLogP3.93
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881319) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is DAYYLLLMMUSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-30-18-22(35)19-37-23-7-3-6-20(16-23)29-32-27(25-8-4-10-26-24(25)9-5-13-31-26)17-28(33-29)34(2)21-11-14-36-15-12-21/h3-10,13,16-17,21-22,30,35H,11-12,14-15,18-19H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 499.62 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).