2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane

C29H38N8O3 — CID 170627692

About 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane

2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane (PubChem CID 170627692) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane.

Molecular Properties

• Compound Name: 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane
• PubChem CID: 170627692
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane
• SMILES: CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCOCC2)n1.COC
• InChI: InChI=1S/C27H32N8O2.C2H6O/c1-20-9-12-34(23-19-22(31-32-27(23)28)21-5-2-3-6-24(21)36)13-14-35(20)26-8-10-29-25(30-26)7-4-11-33-15-17-37-18-16-33;1-3-2/h2-3,5-6,8,10,19-20,36H,9,11-18H2,1H3,(H2,28,32);1-2H3
• InChIKey: QBLXYBYEXHFFQI-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane?

The IUPAC name of 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane (CID 170627692) is 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane.

What is the SMILES notation for 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane?

The canonical SMILES for 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCOCC2)n1.COC.

What is the InChIKey of 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane?

The InChIKey is QBLXYBYEXHFFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2.C2H6O/c1-20-9-12-34(23-19-22(31-32-27(23)28)21-5-2-3-6-24(21)36)13-14-35(20)26-8-10-29-25(30-26)7-4-11-33-15-17-37-18-16-33;1-3-2/h2-3,5-6,8,10,19-20,36H,9,11-18H2,1H3,(H2,28,32);1-2H3.

What are the key properties of 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane?

2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane has a molecular weight of 546.68 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane is sourced from PubChem (CID 170627692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).