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

C26H31N7O3 — CID 118881279

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ccnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-15-21(34)17-36-22-5-3-4-18(12-22)26-30-23(19-14-28-24-6-9-29-33(24)16-19)13-25(31-26)32(2)20-7-10-35-11-8-20/h3-6,9,12-14,16,20-21,27,34H,7-8,10-11,15,17H2,1-2H3
InChIKeyRUYDEDNSKRNNRT-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.43
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881279) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881279
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ccnn4c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-15-21(34)17-36-22-5-3-4-18(12-22)26-30-23(19-14-28-24-6-9-29-33(24)16-19)13-25(31-26)32(2)20-7-10-35-11-8-20/h3-6,9,12-14,16,20-21,27,34H,7-8,10-11,15,17H2,1-2H3
InChIKeyRUYDEDNSKRNNRT-UHFFFAOYSA-N
XLogP2.43
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881279) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnc4ccnn4c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is RUYDEDNSKRNNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-27-15-21(34)17-36-22-5-3-4-18(12-22)26-30-23(19-14-28-24-6-9-29-33(24)16-19)13-25(31-26)32(2)20-7-10-35-11-8-20/h3-6,9,12-14,16,20-21,27,34H,7-8,10-11,15,17H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 489.58 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrazolo[1,5-a]pyrimidin-6-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).