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

C25H31N5O3 — CID 85473448

IUPAC1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C25H31N5O3/c1-26-16-21(31)17-33-22-5-3-4-19(14-22)23-15-24(30(2)20-8-12-32-13-9-20)29-25(28-23)18-6-10-27-11-7-18/h3-7,10-11,14-15,20-21,26,31H,8-9,12-13,16-17H2,1-2H3
InChIKeyGSTBQWUKBUHPBU-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.78
Rot. Bonds9

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

1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol (PubChem CID 85473448) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol
PubChem CID85473448
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3ccncc3)n2)c1
InChIInChI=1S/C25H31N5O3/c1-26-16-21(31)17-33-22-5-3-4-19(14-22)23-15-24(30(2)20-8-12-32-13-9-20)29-25(28-23)18-6-10-27-11-7-18/h3-7,10-11,14-15,20-21,26,31H,8-9,12-13,16-17H2,1-2H3
InChIKeyGSTBQWUKBUHPBU-UHFFFAOYSA-N
XLogP2.78
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.78
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-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol (CID 85473448) is 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol?
The InChIKey is GSTBQWUKBUHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-26-16-21(31)17-33-22-5-3-4-19(14-22)23-15-24(30(2)20-8-12-32-13-9-20)29-25(28-23)18-6-10-27-11-7-18/h3-7,10-11,14-15,20-21,26,31H,8-9,12-13,16-17H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol has a molecular weight of 449.56 g/mol, XLogP of 2.78, 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-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85473448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).