1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one

C20H28N8O — CID 138595637

About 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one

1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one (PubChem CID 138595637) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one.

Molecular Properties

• Compound Name: 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one
• PubChem CID: 138595637
• Molecular Formula: C20H28N8O
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.24
• IUPAC Name: 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one
• SMILES: CC(C)C1CC(=O)NN1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
• InChI: InChI=1S/C20H28N8O/c1-14(2)16-12-19(29)25-28(16)18-6-7-21-20(24-18)23-17-5-4-15(13-22-17)27-10-8-26(3)9-11-27/h4-7,13-14,16H,8-12H2,1-3H3,(H,25,29)(H,21,22,23,24)
• InChIKey: NNUMJLWBQDMVPB-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one?

The IUPAC name of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one (CID 138595637) is 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one.

What is the SMILES notation for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one?

The canonical SMILES for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one is CC(C)C1CC(=O)NN1c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1.

What is the InChIKey of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one?

The InChIKey is NNUMJLWBQDMVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O/c1-14(2)16-12-19(29)25-28(16)18-6-7-21-20(24-18)23-17-5-4-15(13-22-17)27-10-8-26(3)9-11-27/h4-7,13-14,16H,8-12H2,1-3H3,(H,25,29)(H,21,22,23,24).

What are the key properties of 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one?

1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-propan-2-ylpyrazolidin-3-one is sourced from PubChem (CID 138595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).