1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C21H22N6O — CID 70716742

About 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 70716742) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• PubChem CID: 70716742
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• SMILES: CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCc2cccc(C)n2)C1
• InChI: InChI=1S/C21H22N6O/c1-14-6-5-7-16(24-14)12-23-20-17-9-11-27(15(2)28)13-19(17)25-21(26-20)18-8-3-4-10-22-18/h3-8,10H,9,11-13H2,1-2H3,(H,23,25,26)
• InChIKey: KKXUIVMZIYBIBW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The IUPAC name of 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 70716742) is 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

What is the SMILES notation for 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The canonical SMILES for 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCc2cccc(C)n2)C1.

What is the InChIKey of 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The InChIKey is KKXUIVMZIYBIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-6-5-7-16(24-14)12-23-20-17-9-11-27(15(2)28)13-19(17)25-21(26-20)18-8-3-4-10-22-18/h3-8,10H,9,11-13H2,1-2H3,(H,23,25,26).

What are the key properties of 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 374.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 70716742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).