6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

C25H25N9O2 — CID 167318805

About 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318805) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318805
• Molecular Formula: C25H25N9O2
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.21
• IUPAC Name: 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: COC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
• InChI: InChI=1S/C25H25N9O2/c1-16-11-17(3-4-21(16)36-19-7-10-34-22(12-19)28-15-30-34)31-24-23-20(27-14-29-24)13-26-25(32-23)33-8-5-18(35-2)6-9-33/h3-4,7,10-15,18H,5-6,8-9H2,1-2H3,(H,27,29,31)
• InChIKey: TXSQFRLLOHONJI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318805) is 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is COC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1.

What is the InChIKey of 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is TXSQFRLLOHONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-16-11-17(3-4-21(16)36-19-7-10-34-22(12-19)28-15-30-34)31-24-23-20(27-14-29-24)13-26-25(32-23)33-8-5-18(35-2)6-9-33/h3-4,7,10-15,18H,5-6,8-9H2,1-2H3,(H,27,29,31).

What are the key properties of 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 483.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxypiperidin-1-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).