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

C26H31N7O3 — CID 118881210

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-12-19(34)15-36-20-5-3-4-17(10-20)25-31-23(21-14-29-26-22(21)13-28-16-30-26)11-24(32-25)33(2)18-6-8-35-9-7-18/h3-5,10-11,13-14,16,18-19,27,34H,6-9,12,15H2,1-2H3,(H,28,29,30)
InChIKeyAEHAXCYAVDFCBB-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.66
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881210) 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-(7H-pyrrolo[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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881210
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-27-12-19(34)15-36-20-5-3-4-17(10-20)25-31-23(21-14-29-26-22(21)13-28-16-30-26)11-24(32-25)33(2)18-6-8-35-9-7-18/h3-5,10-11,13-14,16,18-19,27,34H,6-9,12,15H2,1-2H3,(H,28,29,30)
InChIKeyAEHAXCYAVDFCBB-UHFFFAOYSA-N
XLogP2.66
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[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-(7H-pyrrolo[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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881210) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[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-(7H-pyrrolo[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-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is AEHAXCYAVDFCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-27-12-19(34)15-36-20-5-3-4-17(10-20)25-31-23(21-14-29-26-22(21)13-28-16-30-26)11-24(32-25)33(2)18-6-8-35-9-7-18/h3-5,10-11,13-14,16,18-19,27,34H,6-9,12,15H2,1-2H3,(H,28,29,30).
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 489.58 g/mol, XLogP of 2.66, 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-[4-[methyl(oxan-4-yl)amino]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).