Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate

C₂₅H₂₈N₆O₄ — CID 156538185

About Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate

Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate (PubChem CID 156538185) has the molecular formula C₂₅H₂₈N₆O₄ and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
• PubChem CID: 156538185
• Molecular Formula: C₂₅H₂₈N₆O₄
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
• SMILES: COC(=O)C(c1ccc(OC)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
• InChI: InChI=1S/C25H28N6O4/c1-15-14-31(23-21-20(29(3)25(33)28-23)11-8-18(12-26)27-21)16(2)13-30(15)22(24(32)35-5)17-6-9-19(34-4)10-7-17/h6-11,15-16,22H,13-14H2,1-5H3/t15-,16+,22?/m1/s1
• InChIKey: YJFDBQXXUFEOQX-JWQBTQOVSA-N
• XLogP: 2.02
• TPSA: 113.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?

The IUPAC name of Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate (CID 156538185) is methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate.

What is the SMILES notation for Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?

The canonical SMILES for Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate is COC(=O)C(c1ccc(OC)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.

What is the InChIKey of Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?

The InChIKey is YJFDBQXXUFEOQX-JWQBTQOVSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-15-14-31(23-21-20(29(3)25(33)28-23)11-8-18(12-26)27-21)16(2)13-30(15)22(24(32)35-5)17-6-9-19(34-4)10-7-17/h6-11,15-16,22H,13-14H2,1-5H3/t15-,16+,22?/m1/s1.

What are the key properties of Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?

Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate has a molecular weight of 476.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 156538185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156538185 — identifiers, structure, computed properties (public domain)

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