5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile

C21H25N9O — CID 155534319

About 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile (PubChem CID 155534319) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile
• PubChem CID: 155534319
• Molecular Formula: C21H25N9O
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.22
• IUPAC Name: 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile
• SMILES: CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1-c1cnn(C)c1
• InChI: InChI=1S/C21H25N9O/c1-23-20-17(14-10-26-30(3)13-14)12-25-21(28-20)27-15-8-19(18(9-22)24-11-15)31-16-4-6-29(2)7-5-16/h8,10-13,16H,4-7H2,1-3H3,(H2,23,25,27,28)
• InChIKey: JGYRJUWGRADHOY-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 116.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?

The IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile (CID 155534319) is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile.

What is the SMILES notation for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?

The canonical SMILES for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1-c1cnn(C)c1.

What is the InChIKey of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?

The InChIKey is JGYRJUWGRADHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-23-20-17(14-10-26-30(3)13-14)12-25-21(28-20)27-15-8-19(18(9-22)24-11-15)31-16-4-6-29(2)7-5-16/h8,10-13,16H,4-7H2,1-3H3,(H2,23,25,27,28).

What are the key properties of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile?

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)oxypyridine-2-carbonitrile is sourced from PubChem (CID 155534319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).