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

C25H30N8O3 — CID 118881249

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ncnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H30N8O3/c1-26-13-20(34)15-36-21-5-3-4-17(10-21)24-30-22(18-12-27-25-28-16-29-33(25)14-18)11-23(31-24)32(2)19-6-8-35-9-7-19/h3-5,10-12,14,16,19-20,26,34H,6-9,13,15H2,1-2H3
InChIKeyLSTQKNCLXMEGRN-UHFFFAOYSA-N
MW490.57 g/mol
LogP1.82
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881249) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881249
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ncnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C25H30N8O3/c1-26-13-20(34)15-36-21-5-3-4-17(10-21)24-30-22(18-12-27-25-28-16-29-33(25)14-18)11-23(31-24)32(2)19-6-8-35-9-7-19/h3-5,10-12,14,16,19-20,26,34H,6-9,13,15H2,1-2H3
InChIKeyLSTQKNCLXMEGRN-UHFFFAOYSA-N
XLogP1.82
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881249) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnc4ncnn4c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is LSTQKNCLXMEGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-26-13-20(34)15-36-21-5-3-4-17(10-21)24-30-22(18-12-27-25-28-16-29-33(25)14-18)11-23(31-24)32(2)19-6-8-35-9-7-19/h3-5,10-12,14,16,19-20,26,34H,6-9,13,15H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 490.57 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).