1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol

C25H36N6O3 — CID 118883483

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3C[C@H]4C[C@@H]3CN4C)n2)c1
InChIInChI=1S/C25H36N6O3/c1-16-23(27-18-7-8-33-14-18)28-24(29-25(16)31-13-19-10-20(31)12-30(19)3)17-5-4-6-22(9-17)34-15-21(32)11-26-2/h4-6,9,18-21,26,32H,7-8,10-15H2,1-3H3,(H,27,28,29)/t18-,19-,20-,21?/m1/s1
InChIKeyXQOIOIRGNDKRCI-YJUWBKPTSA-N
MW468.60 g/mol
LogP1.50
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883483) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883483
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3C[C@H]4C[C@@H]3CN4C)n2)c1
InChIInChI=1S/C25H36N6O3/c1-16-23(27-18-7-8-33-14-18)28-24(29-25(16)31-13-19-10-20(31)12-30(19)3)17-5-4-6-22(9-17)34-15-21(32)11-26-2/h4-6,9,18-21,26,32H,7-8,10-15H2,1-3H3,(H,27,28,29)/t18-,19-,20-,21?/m1/s1
InChIKeyXQOIOIRGNDKRCI-YJUWBKPTSA-N
XLogP1.50
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]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-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883483) is 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3C[C@H]4C[C@@H]3CN4C)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is XQOIOIRGNDKRCI-YJUWBKPTSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-16-23(27-18-7-8-33-14-18)28-24(29-25(16)31-13-19-10-20(31)12-30(19)3)17-5-4-6-22(9-17)34-15-21(32)11-26-2/h4-6,9,18-21,26,32H,7-8,10-15H2,1-3H3,(H,27,28,29)/t18-,19-,20-,21?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 468.60 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).