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

C26H31N7O3 — CID 118881197

IUPAC1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ncccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-15-20(34)17-36-21-6-3-5-18(13-21)25-30-22(23-16-29-26-28-9-4-10-33(23)26)14-24(31-25)32(2)19-7-11-35-12-8-19/h3-6,9-10,13-14,16,19-20,27,34H,7-8,11-12,15,17H2,1-2H3
InChIKeyJARNTHRASWNMLY-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.43
Rot. Bonds9

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

1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881197) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881197
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc4ncccn34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-15-20(34)17-36-21-6-3-5-18(13-21)25-30-22(23-16-29-26-28-9-4-10-33(23)26)14-24(31-25)32(2)19-7-11-35-12-8-19/h3-6,9-10,13-14,16,19-20,27,34H,7-8,11-12,15,17H2,1-2H3
InChIKeyJARNTHRASWNMLY-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-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881197) is 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnc4ncccn34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JARNTHRASWNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-27-15-20(34)17-36-21-6-3-5-18(13-21)25-30-22(23-16-29-26-28-9-4-10-33(23)26)14-24(31-25)32(2)19-7-11-35-12-8-19/h3-6,9-10,13-14,16,19-20,27,34H,7-8,11-12,15,17H2,1-2H3.
What are the key properties of 1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)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-[3-[4-imidazo[1,2-a]pyrimidin-3-yl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).