5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H32N6O3 — CID 138562105

IUPAC5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1
InChIInChI=1S/C28H32N6O3/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33)
InChIKeyOISIDUVRJSXCGD-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.53
Rot. Bonds7

About 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562105) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138562105
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1
InChIInChI=1S/C28H32N6O3/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33)
InChIKeyOISIDUVRJSXCGD-UHFFFAOYSA-N
XLogP4.53
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562105) is 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.
What is the InChIKey of 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is OISIDUVRJSXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33).
What are the key properties of 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 500.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).