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

C27H32N6O3 — CID 85473447

IUPAC1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C27H32N6O3/c1-28-16-22(34)17-36-23-5-3-4-18(13-23)24-14-25(33(2)21-7-10-35-11-8-21)32-27(31-24)20-12-19-6-9-29-26(19)30-15-20/h3-6,9,12-15,21-22,28,34H,7-8,10-11,16-17H2,1-2H3,(H,29,30)
InChIKeyDUXMPQJXYPIFFH-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.26
Rot. Bonds9

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

1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol (PubChem CID 85473447) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
PubChem CID85473447
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C27H32N6O3/c1-28-16-22(34)17-36-23-5-3-4-18(13-23)24-14-25(33(2)21-7-10-35-11-8-21)32-27(31-24)20-12-19-6-9-29-26(19)30-15-20/h3-6,9,12-15,21-22,28,34H,7-8,10-11,16-17H2,1-2H3,(H,29,30)
InChIKeyDUXMPQJXYPIFFH-UHFFFAOYSA-N
XLogP3.26
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol (CID 85473447) is 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?
The InChIKey is DUXMPQJXYPIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-28-16-22(34)17-36-23-5-3-4-18(13-23)24-14-25(33(2)21-7-10-35-11-8-21)32-27(31-24)20-12-19-6-9-29-26(19)30-15-20/h3-6,9,12-15,21-22,28,34H,7-8,10-11,16-17H2,1-2H3,(H,29,30).
What are the key properties of 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol has a molecular weight of 488.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85473447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).