N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide

C125H133F5N40O16 — CID 159214162

IUPACN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H26F2N8O3.C25H25FN8O4.2C25H27FN8O3.C25H28N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16;1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-19(13-27-20)33-11-9-32(10-12-33)14-17-3-5-18(26)6-4-17;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-18(13-27-20)33-11-9-32(10-12-33)14-17-5-3-4-6-19(17)26;1-29-23-22(24(35)30(2)25(29)36)33(17-27-23)16-21(34)28-20-9-8-19(14-26-20)32-12-10-31(11-13-32)15-18-6-4-3-5-7-18/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36);3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35);2*3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29,35);3-9,14,17H,10-13,15-16H2,1-2H3,(H,26,28,34)
InChIKeyKQVYDQWKAXILMK-UHFFFAOYSA-N
MW2546.69 g/mol
LogP4.28
Rot. Bonds29

About N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide

N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 159214162) has the molecular formula C125H133F5N40O16 and a molecular weight of 2546.69 g/mol. Its IUPAC name is N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID159214162
Molecular FormulaC125H133F5N40O16
Molecular Weight2546.69 g/mol
Exact Mass2545.07
IUPAC NameN-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H26F2N8O3.C25H25FN8O4.2C25H27FN8O3.C25H28N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16;1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-19(13-27-20)33-11-9-32(10-12-33)14-17-3-5-18(26)6-4-17;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-18(13-27-20)33-11-9-32(10-12-33)14-17-5-3-4-6-19(17)26;1-29-23-22(24(35)30(2)25(29)36)33(17-27-23)16-21(34)28-20-9-8-19(14-26-20)32-12-10-31(11-13-32)15-18-6-4-3-5-7-18/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36);3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35);2*3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29,35);3-9,14,17H,10-13,15-16H2,1-2H3,(H,26,28,34)
InChIKeyKQVYDQWKAXILMK-UHFFFAOYSA-N
XLogP4.28
TPSA568.52 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds29
Heavy Atoms186
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002546.69
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Analyze N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide (CID 159214162) is N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cc(F)cc(F)c4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cn2)n(C)c1=O.
What is the InChIKey of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is KQVYDQWKAXILMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O3.C25H25FN8O4.2C25H27FN8O3.C25H28N8O3/c1-31-23-22(24(37)32(2)25(31)38)35(15-29-23)14-21(36)30-20-4-3-19(12-28-20)34-7-5-33(6-8-34)13-16-9-17(26)11-18(27)10-16;1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-8-7-18(13-27-19)32-9-11-33(12-10-32)23(36)16-3-5-17(26)6-4-16;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-19(13-27-20)33-11-9-32(10-12-33)14-17-3-5-18(26)6-4-17;1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-8-7-18(13-27-20)33-11-9-32(10-12-33)14-17-5-3-4-6-19(17)26;1-29-23-22(24(35)30(2)25(29)36)33(17-27-23)16-21(34)28-20-9-8-19(14-26-20)32-12-10-31(11-13-32)15-18-6-4-3-5-7-18/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,30,36);3-8,13,15H,9-12,14H2,1-2H3,(H,27,29,35);2*3-8,13,16H,9-12,14-15H2,1-2H3,(H,27,29,35);3-9,14,17H,10-13,15-16H2,1-2H3,(H,26,28,34).
What are the key properties of N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 2546.69 g/mol, XLogP of 4.28, 29 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 159214162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).