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

C41H51N13O5 — CID 172610388

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 172610388) has the molecular formula C41H51N13O5 and a molecular weight of 805.95 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 172610388
• Molecular Formula: C41H51N13O5
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.41
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCN(CC5CCN(c6cccc7c6C(=O)N(N6CCC(=O)NC6=O)C7=O)CC5)CC3)nn4C(C)C)n2)CC1
• InChI: InChI=1S/C41H51N13O5/c1-26(2)53-32-23-34(44-33-7-13-42-40(45-33)51-16-10-28(59-3)11-17-51)43-24-30(32)37(47-53)50-21-19-48(20-22-50)25-27-8-14-49(15-9-27)31-6-4-5-29-36(31)39(57)54(38(29)56)52-18-12-35(55)46-41(52)58/h4-7,13,23-24,26-28H,8-12,14-22,25H2,1-3H3,(H,46,55,58)(H,42,43,44,45)
• InChIKey: VVSIFRCIBBRTIP-UHFFFAOYSA-N
• XLogP: 3.65
• 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	805.95
LogP ≤ 5	3.65
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)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 172610388) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCN(CC5CCN(c6cccc7c6C(=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)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

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

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 805.95 g/mol, XLogP of 3.65, 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)-4-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 172610388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).