N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide

C30H29N7O3S — CID 160695771

About N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide

N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide (PubChem CID 160695771) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide
• PubChem CID: 160695771
• Molecular Formula: C30H29N7O3S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide
• SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(NC(=O)c6ccccc6)nc5)CC4)c3c2cc1OC
• InChI: InChI=1S/C30H29N7O3S/c1-39-23-15-21-22(16-24(23)40-2)34-28-27(21)29(33-18-32-28)37-12-10-36(11-13-37)26(41)14-19-8-9-25(31-17-19)35-30(38)20-6-4-3-5-7-20/h3-9,15-18H,10-14H2,1-2H3,(H,31,35,38)(H,32,33,34)
• InChIKey: RPZBKLZLWCBAEA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide?

The IUPAC name of N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide (CID 160695771) is N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide?

The canonical SMILES for N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Cc5ccc(NC(=O)c6ccccc6)nc5)CC4)c3c2cc1OC.

What is the InChIKey of N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide?

The InChIKey is RPZBKLZLWCBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-39-23-15-21-22(16-24(23)40-2)34-28-27(21)29(33-18-32-28)37-12-10-36(11-13-37)26(41)14-19-8-9-25(31-17-19)35-30(38)20-6-4-3-5-7-20/h3-9,15-18H,10-14H2,1-2H3,(H,31,35,38)(H,32,33,34).

What are the key properties of N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide?

N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide has a molecular weight of 567.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 160695771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).