[3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

C22H28N8O3 — CID 126483113

About [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

[3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 126483113) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
• PubChem CID: 126483113
• Molecular Formula: C22H28N8O3
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.23
• IUPAC Name: [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
• SMILES: COC1=C(C)CN(N2CCc3ncnc(OC4CCN(C(=O)c5cncn5C)C4)c3C2)C=N1
• InChI: InChI=1S/C22H28N8O3/c1-15-9-30(14-26-20(15)32-3)29-7-5-18-17(11-29)21(25-12-24-18)33-16-4-6-28(10-16)22(31)19-8-23-13-27(19)2/h8,12-14,16H,4-7,9-11H2,1-3H3
• InChIKey: XPTMHOANVOHESZ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 101.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The IUPAC name of [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 126483113) is [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

What is the SMILES notation for [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The canonical SMILES for [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is COC1=C(C)CN(N2CCc3ncnc(OC4CCN(C(=O)c5cncn5C)C4)c3C2)C=N1.

What is the InChIKey of [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

The InChIKey is XPTMHOANVOHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-15-9-30(14-26-20(15)32-3)29-7-5-18-17(11-29)21(25-12-24-18)33-16-4-6-28(10-16)22(31)19-8-23-13-27(19)2/h8,12-14,16H,4-7,9-11H2,1-3H3.

What are the key properties of [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?

[3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 452.52 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(6-methoxy-5-methyl-4H-pyrimidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 126483113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).