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

C21H22N6O — CID 56879894

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

1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56879894) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• PubChem CID: 56879894
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• SMILES: CC(=O)N1CCc2c(nc(-c3cccnc3)nc2NC(C)c2cccnc2)C1
• InChI: InChI=1S/C21H22N6O/c1-14(16-5-3-8-22-11-16)24-21-18-7-10-27(15(2)28)13-19(18)25-20(26-21)17-6-4-9-23-12-17/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,24,25,26)
• InChIKey: PUSYMCTYBZPPQR-UHFFFAOYSA-N
• XLogP: 3.01
• 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	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56879894) is 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

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

The canonical SMILES for 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3cccnc3)nc2NC(C)c2cccnc2)C1.

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

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

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

1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 374.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56879894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).