Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate

C₂₈H₂₈N₈O₅ — CID 156812125

About Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate

Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812125) has the molecular formula C₂₈H₂₈N₈O₅ and a molecular weight of 556.58 g/mol. Its IUPAC name is cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 156812125
• Molecular Formula: C₂₈H₂₈N₈O₅
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.22
• IUPAC Name: cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCC#N)CC3)nc(OCc3ccnn3C)n2)c2ccccc2c1
• InChI: InChI=1S/C28H28N8O5/c1-34-20(7-9-30-34)18-41-27-32-24(17-25(33-27)35-10-12-36(13-11-35)28(38)40-14-8-29)26(37)31-23-16-21(39-2)15-19-5-3-4-6-22(19)23/h3-7,9,15-17H,10-14,18H2,1-2H3,(H,31,37)
• InChIKey: QGZBKYXFQBHMIN-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 147.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156812125) is cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCC#N)CC3)nc(OCc3ccnn3C)n2)c2ccccc2c1.

What is the InChIKey of Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is QGZBKYXFQBHMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O5/c1-34-20(7-9-30-34)18-41-27-32-24(17-25(33-27)35-10-12-36(13-11-35)28(38)40-14-8-29)26(37)31-23-16-21(39-2)15-19-5-3-4-6-22(19)23/h3-7,9,15-17H,10-14,18H2,1-2H3,(H,31,37).

What are the key properties of Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate?

Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Cyanomethyl 4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(2-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156812125 — identifiers, structure, computed properties (public domain)

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