N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

C34H44N8O4S — CID 89210539

About N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 89210539) has the molecular formula C34H44N8O4S and a molecular weight of 660.84 g/mol. Its IUPAC name is N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
• PubChem CID: 89210539
• Molecular Formula: C34H44N8O4S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.32
• IUPAC Name: N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
• SMILES: CCOCCN(C)CCCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NC(=O)C6CC6)cc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C34H44N8O4S/c1-4-45-19-17-40(2)12-5-18-46-29-21-27-26(20-28(29)44-3)30-31(39-27)35-22-36-32(30)41-13-15-42(16-14-41)34(47)38-25-10-8-24(9-11-25)37-33(43)23-6-7-23/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,37,43)(H,38,47)(H,35,36,39)
• InChIKey: LFRMRXOREZYAGY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (CID 89210539) is N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is CCOCCN(C)CCCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NC(=O)C6CC6)cc5)CC4)c3c2cc1OC.

What is the InChIKey of N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The InChIKey is LFRMRXOREZYAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O4S/c1-4-45-19-17-40(2)12-5-18-46-29-21-27-26(20-28(29)44-3)30-31(39-27)35-22-36-32(30)41-13-15-42(16-14-41)34(47)38-25-10-8-24(9-11-25)37-33(43)23-6-7-23/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,37,43)(H,38,47)(H,35,36,39).

What are the key properties of N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 660.84 g/mol, XLogP of 4.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 89210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).