2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile

C29H34N8O2 — CID 123169345

About 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile

2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile (PubChem CID 123169345) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile
• PubChem CID: 123169345
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C29H34N8O2/c1-35(2)12-13-36(3)24-16-25(38-4)23(15-22(24)31)33-29-32-17-26(39-14-10-30)27(34-29)21-18-37-11-6-8-19-7-5-9-20(21)28(19)37/h5,7,9,15-18H,6,8,11-14,31H2,1-4H3,(H,32,33,34)
• InChIKey: DFABWJFCVQTFSV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile?

The IUPAC name of 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile (CID 123169345) is 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile.

What is the SMILES notation for 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile?

The canonical SMILES for 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile?

The InChIKey is DFABWJFCVQTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-35(2)12-13-36(3)24-16-25(38-4)23(15-22(24)31)33-29-32-17-26(39-14-10-30)27(34-29)21-18-37-11-6-8-19-7-5-9-20(21)28(19)37/h5,7,9,15-18H,6,8,11-14,31H2,1-4H3,(H,32,33,34).

What are the key properties of 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile?

2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile has a molecular weight of 526.65 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-5-yl]oxyacetonitrile is sourced from PubChem (CID 123169345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).