1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one

C21H28N6O2 — CID 110240685

About 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one

1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one (PubChem CID 110240685) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one
• PubChem CID: 110240685
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one
• SMILES: CC(=O)N1CCCCC1c1ncc2c(n1)CCN(C(=O)CC(C)n1cccn1)C2
• InChI: InChI=1S/C21H28N6O2/c1-15(27-10-5-8-23-27)12-20(29)25-11-7-18-17(14-25)13-22-21(24-18)19-6-3-4-9-26(19)16(2)28/h5,8,10,13,15,19H,3-4,6-7,9,11-12,14H2,1-2H3
• InChIKey: SHLYKRJTMLUSBK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one?

The IUPAC name of 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one (CID 110240685) is 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one.

What is the SMILES notation for 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one?

The canonical SMILES for 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one is CC(=O)N1CCCCC1c1ncc2c(n1)CCN(C(=O)CC(C)n1cccn1)C2.

What is the InChIKey of 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one?

The InChIKey is SHLYKRJTMLUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(27-10-5-8-23-27)12-20(29)25-11-7-18-17(14-25)13-22-21(24-18)19-6-3-4-9-26(19)16(2)28/h5,8,10,13,15,19H,3-4,6-7,9,11-12,14H2,1-2H3.

What are the key properties of 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one?

1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110240685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).