[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone

C25H29N7O — CID 110219727

About [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone

[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 110219727) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
• PubChem CID: 110219727
• Molecular Formula: C25H29N7O
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.24
• IUPAC Name: [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
• SMILES: CN1CCN(c2ncc(-c3cccnc3)c(C3CCCN(C(=O)c4ccccn4)C3)n2)CC1
• InChI: InChI=1S/C25H29N7O/c1-30-12-14-31(15-13-30)25-28-17-21(19-6-4-9-26-16-19)23(29-25)20-7-5-11-32(18-20)24(33)22-8-2-3-10-27-22/h2-4,6,8-10,16-17,20H,5,7,11-15,18H2,1H3
• InChIKey: YXGFLFDNFYMYNN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 78.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?

The IUPAC name of [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 110219727) is [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone is CN1CCN(c2ncc(-c3cccnc3)c(C3CCCN(C(=O)c4ccccn4)C3)n2)CC1.

What is the InChIKey of [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?

The InChIKey is YXGFLFDNFYMYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-30-12-14-31(15-13-30)25-28-17-21(19-6-4-9-26-16-19)23(29-25)20-7-5-11-32(18-20)24(33)22-8-2-3-10-27-22/h2-4,6,8-10,16-17,20H,5,7,11-15,18H2,1H3.

What are the key properties of [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?

[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 443.56 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110219727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).