N-[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]propanamide

C30H38N8O2 — CID 118521820

About N-[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]propanamide

N-[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]propanamide (PubChem CID 118521820) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[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]propanamide.

Molecular Properties

• Compound Name: N-[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]propanamide
• PubChem CID: 118521820
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-[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]propanamide
• SMILES: CCC(=O)Nc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C30H38N8O2/c1-6-27(39)33-24-17-32-30(34-23-15-22(31)25(16-26(23)40-5)37(4)14-13-36(2)3)35-28(24)21-18-38-12-8-10-19-9-7-11-20(21)29(19)38/h7,9,11,15-18H,6,8,10,12-14,31H2,1-5H3,(H,33,39)(H,32,34,35)
• InChIKey: VRYLLZJFYZBQHG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]propanamide?

The IUPAC name of N-[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]propanamide (CID 118521820) is N-[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]propanamide.

What is the SMILES notation for N-[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]propanamide?

The canonical SMILES for N-[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]propanamide is CCC(=O)Nc1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(cccc13)CCC2.

What is the InChIKey of N-[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]propanamide?

The InChIKey is VRYLLZJFYZBQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-6-27(39)33-24-17-32-30(34-23-15-22(31)25(16-26(23)40-5)37(4)14-13-36(2)3)35-28(24)21-18-38-12-8-10-19-9-7-11-20(21)29(19)38/h7,9,11,15-18H,6,8,10,12-14,31H2,1-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[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]propanamide?

N-[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]propanamide has a molecular weight of 542.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]propanamide is sourced from PubChem (CID 118521820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).