(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane

C38H49N9O2 — CID 170763500

About (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane

(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane (PubChem CID 170763500) has the molecular formula C38H49N9O2 and a molecular weight of 663.87 g/mol. Its IUPAC name is (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane.

Molecular Properties

• Compound Name: (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
• PubChem CID: 170763500
• Molecular Formula: C38H49N9O2
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.40
• IUPAC Name: (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(NC3CCCCC3)nc12.COC
• InChI: InChI=1S/C36H43N9O.C2H6O/c1-24(2)31-23-39-45-34(31)42-35(41-27-12-6-5-7-13-27)43-36(45)38-22-26-11-8-9-14-29(26)33-30-17-16-28(21-25(30)18-19-37-33)40-32(46)15-10-20-44(3)4;1-3-2/h8-11,14-19,21,23-24,27H,5-7,12-13,20,22H2,1-4H3,(H,40,46)(H2,38,41,42,43);1-2H3/b15-10+
• InChIKey: QVMOSSRDYNYROK-GYVLLFFHSA-N
• XLogP: 7.14
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane?

The IUPAC name of (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane (CID 170763500) is (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane.

What is the SMILES notation for (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane?

The canonical SMILES for (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(NC(=O)/C=C/CN(C)C)ccc34)nc(NC3CCCCC3)nc12.COC.

What is the InChIKey of (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane?

The InChIKey is QVMOSSRDYNYROK-GYVLLFFHSA-N. The full InChI is InChI=1S/C36H43N9O.C2H6O/c1-24(2)31-23-39-45-34(31)42-35(41-27-12-6-5-7-13-27)43-36(45)38-22-26-11-8-9-14-29(26)33-30-17-16-28(21-25(30)18-19-37-33)40-32(46)15-10-20-44(3)4;1-3-2/h8-11,14-19,21,23-24,27H,5-7,12-13,20,22H2,1-4H3,(H,40,46)(H2,38,41,42,43);1-2H3/b15-10+;.

What are the key properties of (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane?

(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane has a molecular weight of 663.87 g/mol, XLogP of 7.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane is sourced from PubChem (CID 170763500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).