N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

C₂₅H₃₀N₈O₂ — CID 154928145

About N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 154928145) has the molecular formula C₂₅H₃₀N₈O₂ and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
• PubChem CID: 154928145
• Molecular Formula: C₂₅H₃₀N₈O₂
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
• SMILES: COC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1
• InChI: InChI=1S/C25H30N8O2/c1-17-13-27-25(30-21-14-28-33(15-21)22-8-10-32(2)11-9-22)31-23(17)18-4-6-19(7-5-18)24(34)29-20(12-26)16-35-3/h4-7,13-15,20,22H,8-11,16H2,1-3H3,(H,29,34)(H,27,30,31)/t20-/m1/s1
• InChIKey: XBKQTKPNHKMLNW-HXUWFJFHSA-N
• XLogP: 2.93
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 154928145) is N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is COC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1.

What is the InChIKey of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

The InChIKey is XBKQTKPNHKMLNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17-13-27-25(30-21-14-28-33(15-21)22-8-10-32(2)11-9-22)31-23(17)18-4-6-19(7-5-18)24(34)29-20(12-26)16-35-3/h4-7,13-15,20,22H,8-11,16H2,1-3H3,(H,29,34)(H,27,30,31)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?

N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 474.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154928145 — identifiers, structure, computed properties (public domain)

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