2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide

C128H126FN33O18S4 — CID 159397488

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(-c2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C(C)(C)C(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27FN8O3.C22H21N5O3.C21H21N5O3S.3C20H19N5O3S/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17;1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21(2,26-12-22-17-16(26)18(27)25(4)20(29)24(17)3)19(28)23-15-7-5-13(6-8-15)14-9-10-30-11-14;3*1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35);4-14H,1-3H3,(H,24,28);5-12H,1-4H3,(H,23,28);3*4-12H,1-3H3,(H,22,26)/t;;;2*12-;/m...10./s1
InChIKeyLMXOIHGZCWLINZ-STJWHMNTSA-N
MW2561.89 g/mol
LogP12.85
Rot. Bonds26

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide (PubChem CID 159397488) has the molecular formula C128H126FN33O18S4 and a molecular weight of 2561.89 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
PubChem CID159397488
Molecular FormulaC128H126FN33O18S4
Molecular Weight2561.89 g/mol
Exact Mass2559.88
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(-c2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C(C)(C)C(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H27FN8O3.C22H21N5O3.C21H21N5O3S.3C20H19N5O3S/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17;1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21(2,26-12-22-17-16(26)18(27)25(4)20(29)24(17)3)19(28)23-15-7-5-13(6-8-15)14-9-10-30-11-14;3*1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35);4-14H,1-3H3,(H,24,28);5-12H,1-4H3,(H,23,28);3*4-12H,1-3H3,(H,22,26)/t;;;2*12-;/m...10./s1
InChIKeyLMXOIHGZCWLINZ-STJWHMNTSA-N
XLogP12.85
TPSA564.89 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds26
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002561.89
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide (CID 159397488) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide is CC(C(=O)Nc1ccc(-c2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.CC(C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C(C)(C)C(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cc4cccc(F)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
The InChIKey is LMXOIHGZCWLINZ-STJWHMNTSA-N. The full InChI is InChI=1S/C25H27FN8O3.C22H21N5O3.C21H21N5O3S.3C20H19N5O3S/c1-30-23-22(24(36)31(2)25(30)37)34(16-28-23)15-21(35)29-20-7-6-19(13-27-20)33-10-8-32(9-11-33)14-17-4-3-5-18(26)12-17;1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21(2,26-12-22-17-16(26)18(27)25(4)20(29)24(17)3)19(28)23-15-7-5-13(6-8-15)14-9-10-30-11-14;3*1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,27,29,35);4-14H,1-3H3,(H,24,28);5-12H,1-4H3,(H,23,28);3*4-12H,1-3H3,(H,22,26)/t;;;2*12-;/m...10./s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide has a molecular weight of 2561.89 g/mol, XLogP of 12.85, 26 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methyl-N-(4-thiophen-3-ylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide;(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide is sourced from PubChem (CID 159397488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).