1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol

C27H33N7O3 — CID 118881192

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cn(C)c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H33N7O3/c1-28-13-20(35)16-37-21-6-4-5-18(11-21)26-31-24(23-15-33(2)27-22(23)14-29-17-30-27)12-25(32-26)34(3)19-7-9-36-10-8-19/h4-6,11-12,14-15,17,19-20,28,35H,7-10,13,16H2,1-3H3
InChIKeyFZODKFCLFZQFEA-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.67
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881192) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881192
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cn(C)c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H33N7O3/c1-28-13-20(35)16-37-21-6-4-5-18(11-21)26-31-24(23-15-33(2)27-22(23)14-29-17-30-27)12-25(32-26)34(3)19-7-9-36-10-8-19/h4-6,11-12,14-15,17,19-20,28,35H,7-10,13,16H2,1-3H3
InChIKeyFZODKFCLFZQFEA-UHFFFAOYSA-N
XLogP2.67
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-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-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881192) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-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-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cn(C)c4ncncc34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is FZODKFCLFZQFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-28-13-20(35)16-37-21-6-4-5-18(11-21)26-31-24(23-15-33(2)27-22(23)14-29-17-30-27)12-25(32-26)34(3)19-7-9-36-10-8-19/h4-6,11-12,14-15,17,19-20,28,35H,7-10,13,16H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 503.61 g/mol, XLogP of 2.67, 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-(7-methylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).