2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile

C₂₇H₂₈N₁₀O₂S — CID 130363981

About 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile

2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile (PubChem CID 130363981) has the molecular formula C₂₇H₂₈N₁₀O₂S and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile
• PubChem CID: 130363981
• Molecular Formula: C₂₇H₂₈N₁₀O₂S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile
• SMILES: CN(C)c1ncc(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)cn1
• InChI: InChI=1S/C27H28N10O2S/c1-36(2)25-32-15-20(16-33-25)23-19(11-28)9-18(14-31-23)13-29-12-17-4-7-37(8-5-17)26-30-6-3-21(34-26)10-22-24(38)35-27(39)40-22/h3,6,9-10,14-17,29H,4-5,7-8,12-13H2,1-2H3,(H,35,38,39)/b22-10-
• InChIKey: BCDPRHHLXIQVLH-YVNNLAQVSA-N
• XLogP: 2.60
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?

The IUPAC name of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile (CID 130363981) is 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile is CN(C)c1ncc(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)cn1.

What is the InChIKey of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?

The InChIKey is BCDPRHHLXIQVLH-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H28N10O2S/c1-36(2)25-32-15-20(16-33-25)23-19(11-28)9-18(14-31-23)13-29-12-17-4-7-37(8-5-17)26-30-6-3-21(34-26)10-22-24(38)35-27(39)40-22/h3,6,9-10,14-17,29H,4-5,7-8,12-13H2,1-2H3,(H,35,38,39)/b22-10-.

What are the key properties of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?

2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile has a molecular weight of 556.66 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 130363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130363981 — identifiers, structure, computed properties (public domain)

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