8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride

C117H132Cl4F3N35O14 — CID 159121863

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride (PubChem CID 159121863) has the molecular formula C117H132Cl4F3N35O14 and a molecular weight of 2451.38 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride
• PubChem CID: 159121863
• Molecular Formula: C117H132Cl4F3N35O14
• Molecular Weight: 2451.38 g/mol
• Exact Mass: 2447.94
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2nc(Cl)n(C)c(=O)c21.Cl.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Cn2c(Cl)nc3nc(N4CCCC(NC(=O)OC(C)(C)C)C4)n(CC#CC)c3c2=O)cc1.[C-]#[N+]c1ccc(Cn2c(OC)nc3nc(N4CCCC(N)C4)n(CC#CC)c3c2=O)cc1.[C-]#[N+]c1ccc(Cn2c([N+]#[C-])nc3nc(N4CCCC(N)C4)n(CC#CC)c3c2=O)cc1
• InChI: InChI=1S/C27H30ClN7O3.C23H22N8O.C23H25N7O2.C22H25N7O3.C20H27ClN6O3.C2HF3O2.2ClH/c1-6-7-15-34-21-22(31-24(28)35(23(21)36)16-18-10-12-19(29-5)13-11-18)32-25(34)33-14-8-9-20(17-33)30-26(37)38-27(2,3)4;1-4-5-13-30-19-20(28-23(30)29-12-6-7-17(24)15-29)27-22(26-3)31(21(19)32)14-16-8-10-18(25-2)11-9-16;1-4-5-13-29-19-20(26-22(29)28-12-6-7-17(24)15-28)27-23(32-3)30(21(19)31)14-16-8-10-18(25-2)11-9-16;1-3-4-12-29-17-19(25-21(29)28-11-7-8-14(23)13-28)26-22(27(2)20(17)31)32-16-10-6-5-9-15(16)18(24)30;1-6-7-11-27-14-15(23-17(21)25(5)16(14)28)24-18(27)26-10-8-9-13(12-26)22-19(29)30-20(2,3)4;3-2(4,5)1(6)7;;/h10-13,20H,8-9,14-17H2,1-4H3,(H,30,37);8-11,17H,6-7,12-15,24H2,1H3;8-11,17H,6-7,12-15,24H2,1,3H3;5-6,9-10,14H,7-8,11-13,23H2,1-2H3,(H2,24,30);13H,8-12H2,1-5H3,(H,22,29);(H,6,7);2*1H
• InChIKey: NQQZJGIKHDATCU-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 550.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.38
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride (CID 159121863) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride is CC#CCn1c(N2CCCC(N)C2)nc2nc(Oc3ccccc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2nc(Cl)n(C)c(=O)c21.Cl.Cl.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Cn2c(Cl)nc3nc(N4CCCC(NC(=O)OC(C)(C)C)C4)n(CC#CC)c3c2=O)cc1.[C-]#[N+]c1ccc(Cn2c(OC)nc3nc(N4CCCC(N)C4)n(CC#CC)c3c2=O)cc1.[C-]#[N+]c1ccc(Cn2c([N+]#[C-])nc3nc(N4CCCC(N)C4)n(CC#CC)c3c2=O)cc1.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride?

The InChIKey is NQQZJGIKHDATCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3.C23H22N8O.C23H25N7O2.C22H25N7O3.C20H27ClN6O3.C2HF3O2.2ClH/c1-6-7-15-34-21-22(31-24(28)35(23(21)36)16-18-10-12-19(29-5)13-11-18)32-25(34)33-14-8-9-20(17-33)30-26(37)38-27(2,3)4;1-4-5-13-30-19-20(28-23(30)29-12-6-7-17(24)15-29)27-22(26-3)31(21(19)32)14-16-8-10-18(25-2)11-9-16;1-4-5-13-29-19-20(26-22(29)28-12-6-7-17(24)15-28)27-23(32-3)30(21(19)31)14-16-8-10-18(25-2)11-9-16;1-3-4-12-29-17-19(25-21(29)28-11-7-8-14(23)13-28)26-22(27(2)20(17)31)32-16-10-6-5-9-15(16)18(24)30;1-6-7-11-27-14-15(23-17(21)25(5)16(14)28)24-18(27)26-10-8-9-13(12-26)22-19(29)30-20(2,3)4;3-2(4,5)1(6)7;;/h10-13,20H,8-9,14-17H2,1-4H3,(H,30,37);8-11,17H,6-7,12-15,24H2,1H3;8-11,17H,6-7,12-15,24H2,1,3H3;5-6,9-10,14H,7-8,11-13,23H2,1-2H3,(H2,24,30);13H,8-12H2,1-5H3,(H,22,29);(H,6,7);2*1H.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride?

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride has a molecular weight of 2451.38 g/mol, XLogP of 13.96, 22 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride is sourced from PubChem (CID 159121863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).