N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide

C49H52ClN16O8S+ — CID 123394247

About N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide

N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide (PubChem CID 123394247) has the molecular formula C49H52ClN16O8S+ and a molecular weight of 1060.58 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide
• PubChem CID: 123394247
• Molecular Formula: C49H52ClN16O8S+
• Molecular Weight: 1060.58 g/mol
• Exact Mass: 1059.36
• IUPAC Name: N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide
• SMILES: CN1C(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(O)c8ccc(Cl)cc8)CC7)cn6)n(C)c5=O)s4)CC3)cn2)[N+](C)(C)C1=O
• InChI: InChI=1S/C49H51ClN16O8S/c1-57-42-40(63(28-53-42)26-38(67)55-36-13-9-32(23-51-36)59-15-19-61(20-16-59)44(69)30-5-7-31(50)8-6-30)47(72)65(48(57)73)25-34-11-12-35(75-34)45(70)62-21-17-60(18-22-62)33-10-14-37(52-24-33)56-39(68)27-64-29-54-43-41(64)46(71)58(2)49(74)66(43,3)4/h5-14,23-24,28-29,44,69H,15-22,25-27H2,1-4H3,(H-,51,52,55,56,67,68)/p+1
• InChIKey: WVLTYXXPFZGTDB-UHFFFAOYSA-O
• XLogP: 2.47
• TPSA: 251.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide?

The IUPAC name of N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide (CID 123394247) is N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide.

What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide?

The canonical SMILES for N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide is CN1C(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(O)c8ccc(Cl)cc8)CC7)cn6)n(C)c5=O)s4)CC3)cn2)[N+](C)(C)C1=O.

What is the InChIKey of N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide?

The InChIKey is WVLTYXXPFZGTDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H51ClN16O8S/c1-57-42-40(63(28-53-42)26-38(67)55-36-13-9-32(23-51-36)59-15-19-61(20-16-59)44(69)30-5-7-31(50)8-6-30)47(72)65(48(57)73)25-34-11-12-35(75-34)45(70)62-21-17-60(18-22-62)33-10-14-37(52-24-33)56-39(68)27-64-29-54-43-41(64)46(71)58(2)49(74)66(43,3)4/h5-14,23-24,28-29,44,69H,15-22,25-27H2,1-4H3,(H-,51,52,55,56,67,68)/p+1.

What are the key properties of N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide?

N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide has a molecular weight of 1060.58 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(4-chlorophenyl)-hydroxymethyl]piperazin-1-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-[[5-[4-[6-[[2-(1,3,3-trimethyl-2,6-dioxopurin-3-ium-7-yl)acetyl]amino]-3-pyridinyl]piperazine-1-carbonyl]thiophen-2-yl]methyl]purin-7-yl]acetamide is sourced from PubChem (CID 123394247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).