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

C29H28N8O3S — CID 58414373

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

N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide (PubChem CID 58414373) has the molecular formula C29H28N8O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide
• PubChem CID: 58414373
• Molecular Formula: C29H28N8O3S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide
• SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)Cc5ncc(NC(=O)c6ccccc6)cn5)CC4)c3c2cc1OC
• InChI: InChI=1S/C29H28N8O3S/c1-39-22-12-20-21(13-23(22)40-2)35-27-26(20)28(33-17-32-27)37-10-8-36(9-11-37)25(41)14-24-30-15-19(16-31-24)34-29(38)18-6-4-3-5-7-18/h3-7,12-13,15-17H,8-11,14H2,1-2H3,(H,34,38)(H,32,33,35)
• InChIKey: QRAGJEFGYHAJOV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide (CID 58414373) is N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide.

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

The canonical SMILES for N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Cc5ncc(NC(=O)c6ccccc6)cn5)CC4)c3c2cc1OC.

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

The InChIKey is QRAGJEFGYHAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3S/c1-39-22-12-20-21(13-23(22)40-2)35-27-26(20)28(33-17-32-27)37-10-8-36(9-11-37)25(41)14-24-30-15-19(16-31-24)34-29(38)18-6-4-3-5-7-18/h3-7,12-13,15-17H,8-11,14H2,1-2H3,(H,34,38)(H,32,33,35).

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

N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide has a molecular weight of 568.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 58414373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).