bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

C83H102N22O12S4 — CID 159829768

About bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 159829768) has the molecular formula C83H102N22O12S4 and a molecular weight of 1728.14 g/mol. Its IUPAC name is bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
• PubChem CID: 159829768
• Molecular Formula: C83H102N22O12S4
• Molecular Weight: 1728.14 g/mol
• Exact Mass: 1726.69
• IUPAC Name: bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2cn3c(-c4cc(C(=O)O)cs4)cnc(N)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cn3c(-c4cc(C(=O)O)cs4)cnc(N)c3n2)C1.CN(C)C(=O)c1csc(-c2cnc(N)c3nc(C4CCCN(C(=O)OC(C)(C)C)C4)cn23)c1.CN(C)C(=O)c1csc(-c2cnc(N)c3nc(C4CCCNC4)cn23)c1
• InChI: InChI=1S/C23H30N6O3S.2C21H25N5O4S.C18H22N6OS/c1-23(2,3)32-22(31)28-8-6-7-14(11-28)16-12-29-17(10-25-19(24)20(29)26-16)18-9-15(13-33-18)21(30)27(4)5;2*1-21(2,3)30-20(29)25-6-4-5-12(9-25)14-10-26-15(8-23-17(22)18(26)24-14)16-7-13(11-31-16)19(27)28;1-23(2)18(25)12-6-15(26-10-12)14-8-21-16(19)17-22-13(9-24(14)17)11-4-3-5-20-7-11/h9-10,12-14H,6-8,11H2,1-5H3,(H2,24,25);2*7-8,10-12H,4-6,9H2,1-3H3,(H2,22,23)(H,27,28);6,8-11,20H,3-5,7H2,1-2H3,(H2,19,21)
• InChIKey: NNHSCFOYGRUPKO-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 440.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.14
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?

The IUPAC name of bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (CID 159829768) is bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cn3c(-c4cc(C(=O)O)cs4)cnc(N)c3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cn3c(-c4cc(C(=O)O)cs4)cnc(N)c3n2)C1.CN(C)C(=O)c1csc(-c2cnc(N)c3nc(C4CCCN(C(=O)OC(C)(C)C)C4)cn23)c1.CN(C)C(=O)c1csc(-c2cnc(N)c3nc(C4CCCNC4)cn23)c1.

What is the InChIKey of bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?

The InChIKey is NNHSCFOYGRUPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S.2C21H25N5O4S.C18H22N6OS/c1-23(2,3)32-22(31)28-8-6-7-14(11-28)16-12-29-17(10-25-19(24)20(29)26-16)18-9-15(13-33-18)21(30)27(4)5;2*1-21(2,3)30-20(29)25-6-4-5-12(9-25)14-10-26-15(8-23-17(22)18(26)24-14)16-7-13(11-31-16)19(27)28;1-23(2)18(25)12-6-15(26-10-12)14-8-21-16(19)17-22-13(9-24(14)17)11-4-3-5-20-7-11/h9-10,12-14H,6-8,11H2,1-5H3,(H2,24,25);2*7-8,10-12H,4-6,9H2,1-3H3,(H2,22,23)(H,27,28);6,8-11,20H,3-5,7H2,1-2H3,(H2,19,21).

What are the key properties of bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?

bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 1728.14 g/mol, XLogP of 13.77, 12 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[8-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]imidazo[1,2-a]pyrazin-5-yl]thiophene-3-carboxylic acid);5-(8-amino-2-piperidin-3-ylimidazo[1,2-a]pyrazin-5-yl)-N,N-dimethylthiophene-3-carboxamide;tert-butyl 3-[8-amino-5-[4-(dimethylcarbamoyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159829768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).