2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione

C41H51N13O5 — CID 172610852

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172610852) has the molecular formula C41H51N13O5 and a molecular weight of 805.94 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 172610852
• Molecular Formula: C41H51N13O5
• Molecular Weight: 805.94 g/mol
• Exact Mass: 805.41
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCC(N5CCN(Cc6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC3)nn4C(C)C)n2)CC1
• InChI: InChI=1S/C41H51N13O5/c1-26(2)53-33-23-35(44-34-6-12-42-40(45-34)51-15-9-29(59-3)10-16-51)43-24-32(33)37(47-53)50-13-7-28(8-14-50)49-20-18-48(19-21-49)25-27-4-5-30-31(22-27)39(57)54(38(30)56)52-17-11-36(55)46-41(52)58/h4-6,12,22-24,26,28-29H,7-11,13-21,25H2,1-3H3,(H,46,55,58)(H,42,43,44,45)
• InChIKey: CKWBUNZDRRUQDI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 177.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.94
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione (CID 172610852) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCC(N5CCN(Cc6ccc7c(c6)C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC3)nn4C(C)C)n2)CC1.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is CKWBUNZDRRUQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N13O5/c1-26(2)53-33-23-35(44-34-6-12-42-40(45-34)51-15-9-29(59-3)10-16-51)43-24-32(33)37(47-53)50-13-7-28(8-14-50)49-20-18-48(19-21-49)25-27-4-5-30-31(22-27)39(57)54(38(30)56)52-17-11-36(55)46-41(52)58/h4-6,12,22-24,26,28-29H,7-11,13-21,25H2,1-3H3,(H,46,55,58)(H,42,43,44,45).

What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione?

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 805.94 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172610852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).