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

C₂₀H₂₃N₉O — CID 155517225

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

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile (PubChem CID 155517225) has the molecular formula C₂₀H₂₃N₉O and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
• PubChem CID: 155517225
• Molecular Formula: C₂₀H₂₃N₉O
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.20
• IUPAC Name: 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
• SMILES: CNc1nc(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1
• InChI: InChI=1S/C20H23N9O/c1-22-19-16(13-9-26-29(2)12-13)11-25-20(28-19)27-14-7-18(17(8-21)24-10-14)30-15-3-5-23-6-4-15/h7,9-12,15,23H,3-6H2,1-2H3,(H2,22,25,27,28)
• InChIKey: FLUFHGRAUVDOAE-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 125.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
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-piperidin-4-yloxypyridine-2-carbonitrile?

The IUPAC name of 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile (CID 155517225) is 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile.

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

The canonical SMILES for 5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1.

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

The InChIKey is FLUFHGRAUVDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O/c1-22-19-16(13-9-26-29(2)12-13)11-25-20(28-19)27-14-7-18(17(8-21)24-10-14)30-15-3-5-23-6-4-15/h7,9-12,15,23H,3-6H2,1-2H3,(H2,22,25,27,28).

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

5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile has a molecular weight of 405.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 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-piperidin-4-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 155517225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517225 — identifiers, structure, computed properties (public domain)

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