7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride

C126H160Cl4F3N41O20S — CID 159709344

About 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride

7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride (PubChem CID 159709344) has the molecular formula C126H160Cl4F3N41O20S and a molecular weight of 2799.81 g/mol. Its IUPAC name is 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride.

Molecular Properties

• Compound Name: 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride
• PubChem CID: 159709344
• Molecular Formula: C126H160Cl4F3N41O20S
• Molecular Weight: 2799.81 g/mol
• Exact Mass: 2796.12
• IUPAC Name: 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCOC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC)n(CCOC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(=O)OC)n(CCOC)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3nc[nH]c(=O)c3n2Cc2ccccc2)CC1.Cl.Cl.Cl.Cn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=c1[nH]cnc2ncn(Cc3ccccc3)c12.[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1CCOC
• InChI: InChI=1S/C21H29ClN6O4.C21H26N6O3.C19H26N6O4S.C17H21N7O2.C17H24N6O3.C17H20N6O.C12H10N4O.C2HF3O2.3ClH/c1-6-7-8-27-15-16(23-18(22)28(17(15)29)13-14-31-5)24-19(27)25-9-11-26(12-10-25)20(30)32-21(2,3)4;1-21(2,3)30-20(29)26-11-9-25(10-12-26)19-24-17-16(18(28)23-14-22-17)27(19)13-15-7-5-4-6-8-15;1-4-5-8-24-15-16(21-18(24)23-9-6-20-7-10-23)22-19(30-13-14(26)29-3)25(17(15)27)11-12-28-2;1-4-5-8-23-13-14(21-17(23)22-9-6-19-7-10-22)20-16(18-2)24(15(13)25)11-12-26-3;1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)20-17(26-3)23(15(13)24)11-12-25-2;1-21-12-19-15-14(16(21)24)23(11-13-5-3-2-4-6-13)17(20-15)22-9-7-18-8-10-22;17-12-10-11(13-7-14-12)15-8-16(10)6-9-4-2-1-3-5-9;3-2(4,5)1(6)7;;;/h8-14H2,1-5H3;4-8,14H,9-13H2,1-3H3,(H,22,23,28);20H,6-13H2,1-3H3;19H,6-12H2,1,3H3;18H,6-12H2,1-3H3;2-6,12,18H,7-11H2,1H3;1-5,7-8H,6H2,(H,13,14,17);(H,6,7);3*1H
• InChIKey: VRWAPDSCIWBZHK-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 631.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 56
• Rotatable Bonds: 32
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2799.81
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride?

The IUPAC name of 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride (CID 159709344) is 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride.

What is the SMILES notation for 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride?

The canonical SMILES for 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCOC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC)n(CCOC)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(=O)OC)n(CCOC)c(=O)c21.CC(C)(C)OC(=O)N1CCN(c2nc3nc[nH]c(=O)c3n2Cc2ccccc2)CC1.Cl.Cl.Cl.Cn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=c1[nH]cnc2ncn(Cc3ccccc3)c12.[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1CCOC.

What is the InChIKey of 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride?

The InChIKey is VRWAPDSCIWBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O4.C21H26N6O3.C19H26N6O4S.C17H21N7O2.C17H24N6O3.C17H20N6O.C12H10N4O.C2HF3O2.3ClH/c1-6-7-8-27-15-16(23-18(22)28(17(15)29)13-14-31-5)24-19(27)25-9-11-26(12-10-25)20(30)32-21(2,3)4;1-21(2,3)30-20(29)26-11-9-25(10-12-26)19-24-17-16(18(28)23-14-22-17)27(19)13-15-7-5-4-6-8-15;1-4-5-8-24-15-16(21-18(24)23-9-6-20-7-10-23)22-19(30-13-14(26)29-3)25(17(15)27)11-12-28-2;1-4-5-8-23-13-14(21-17(23)22-9-6-19-7-10-22)20-16(18-2)24(15(13)25)11-12-26-3;1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)20-17(26-3)23(15(13)24)11-12-25-2;1-21-12-19-15-14(16(21)24)23(11-13-5-3-2-4-6-13)17(20-15)22-9-7-18-8-10-22;17-12-10-11(13-7-14-12)15-8-16(10)6-9-4-2-1-3-5-9;3-2(4,5)1(6)7;;;/h8-14H2,1-5H3;4-8,14H,9-13H2,1-3H3,(H,22,23,28);20H,6-13H2,1-3H3;19H,6-12H2,1,3H3;18H,6-12H2,1-3H3;2-6,12,18H,7-11H2,1H3;1-5,7-8H,6H2,(H,13,14,17);(H,6,7);3*1H.

What are the key properties of 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride?

7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride has a molecular weight of 2799.81 g/mol, XLogP of 7.69, 32 rotatable bonds, 7 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-benzyl-1H-purin-6-one;tert-butyl 4-(7-benzyl-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(2-methoxyethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-methoxy-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;methyl 2-[7-but-2-ynyl-1-(2-methoxyethyl)-6-oxo-8-piperazin-1-ylpurin-2-yl]sulfanylacetate;2,2,2-trifluoroacetic acid;trihydrochloride is sourced from PubChem (CID 159709344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).