N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

C₂₂H₂₄N₈O — CID 154940246

About N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 154940246) has the molecular formula C₂₂H₂₄N₈O and a molecular weight of 416.49 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
• PubChem CID: 154940246
• Molecular Formula: C₂₂H₂₄N₈O
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.21
• IUPAC Name: N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
• SMILES: CN1CCC(n2cc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1
• InChI: InChI=1S/C22H24N8O/c1-29-12-7-19(8-13-29)30-15-18(14-26-30)27-22-25-10-6-20(28-22)16-2-4-17(5-3-16)21(31)24-11-9-23/h2-6,10,14-15,19H,7-8,11-13H2,1H3,(H,24,31)(H,25,27,28)
• InChIKey: WCMFOEVUQKHNPD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 154940246) is N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is CN1CCC(n2cc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cn2)CC1.

What is the InChIKey of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The InChIKey is WCMFOEVUQKHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-29-12-7-19(8-13-29)30-15-18(14-26-30)27-22-25-10-6-20(28-22)16-2-4-17(5-3-16)21(31)24-11-9-23/h2-6,10,14-15,19H,7-8,11-13H2,1H3,(H,24,31)(H,25,27,28).

What are the key properties of N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 416.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154940246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154940246 — identifiers, structure, computed properties (public domain)

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