N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide

C30H39N7O4 — CID 130197284

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 130197284) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide
• PubChem CID: 130197284
• Molecular Formula: C30H39N7O4
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(OCCOC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H39N7O4/c1-7-29(38)32-23-19-24(27(40-6)20-26(23)36(4)15-14-35(2)3)33-30-31-12-10-28(34-30)37-13-11-21-18-22(8-9-25(21)37)41-17-16-39-5/h8-13,18-20H,7,14-17H2,1-6H3,(H,32,38)(H,31,33,34)
• InChIKey: GEOQKAHVABLQRZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide (CID 130197284) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(OCCOC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide?

The InChIKey is GEOQKAHVABLQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-7-29(38)32-23-19-24(27(40-6)20-26(23)36(4)15-14-35(2)3)33-30-31-12-10-28(34-30)37-13-11-21-18-22(8-9-25(21)37)41-17-16-39-5/h8-13,18-20H,7,14-17H2,1-6H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 561.69 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-(2-methoxyethoxy)indol-1-yl]pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 130197284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).