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

C38H46N12O5 — CID 172610403

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione (PubChem CID 172610403) has the molecular formula C38H46N12O5 and a molecular weight of 750.87 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione
• PubChem CID: 172610403
• Molecular Formula: C38H46N12O5
• Molecular Weight: 750.87 g/mol
• Exact Mass: 750.37
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCC(N(C)Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC3)nn4C(C)C)n2)CC1
• InChI: InChI=1S/C38H46N12O5/c1-23(2)49-30-20-32(41-31-7-13-39-37(42-31)47-16-10-26(55-4)11-17-47)40-21-29(30)34(44-49)46-14-8-25(9-15-46)45(3)22-24-5-6-27-28(19-24)36(53)50(35(27)52)48-18-12-33(51)43-38(48)54/h5-7,13,19-21,23,25-26H,8-12,14-18,22H2,1-4H3,(H,43,51,54)(H,39,40,41,42)
• InChIKey: OIHXMMVGXZEUNI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 174.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.87
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione (CID 172610403) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(cn3)c(N3CCC(N(C)Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC3)nn4C(C)C)n2)CC1.

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

The InChIKey is OIHXMMVGXZEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N12O5/c1-23(2)49-30-20-32(41-31-7-13-39-37(42-31)47-16-10-26(55-4)11-17-47)40-21-29(30)34(44-49)46-14-8-25(9-15-46)45(3)22-24-5-6-27-28(19-24)36(53)50(35(27)52)48-18-12-33(51)43-38(48)54/h5-7,13,19-21,23,25-26H,8-12,14-18,22H2,1-4H3,(H,43,51,54)(H,39,40,41,42).

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

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione has a molecular weight of 750.87 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[[1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]piperidin-4-yl]-methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).