tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine

C108H156N26O13S4 — CID 161188337

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine (PubChem CID 161188337) has the molecular formula C108H156N26O13S4 and a molecular weight of 2154.87 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine
• PubChem CID: 161188337
• Molecular Formula: C108H156N26O13S4
• Molecular Weight: 2154.87 g/mol
• Exact Mass: 2153.12
• IUPAC Name: tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(SC4CCCNC4)n[nH]c3n2)CC1.CCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(SC3CCCN(C(=O)OC(C)(C)C)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C34H49N7O5S.C34H50N6O5S.C24H32N6O3S.C16H25N7S/c1-32(2,3)45-30(42)37-34(7)15-18-39(19-16-34)26-20-35-27-28(36-26)41(21-23-11-13-24(44-8)14-12-23)38-29(27)47-25-10-9-17-40(22-25)31(43)46-33(4,5)6;1-8-10-24(9-2)23-44-28(41)15-20-46-31-29-30(40(38-31)22-25-11-13-26(43-7)14-12-25)36-27(21-35-29)39-18-16-34(6,17-19-39)37-32(42)45-33(3,4)5;1-23(2,3)33-22(31)27-24(4)10-12-29(13-11-24)18-14-25-19-20(26-18)30(28-21(19)34)15-16-6-8-17(32-5)9-7-16;1-16(17)4-7-23(8-5-16)12-10-19-13-14(20-12)21-22-15(13)24-11-3-2-6-18-9-11/h11-14,20,25H,9-10,15-19,21-22H2,1-8H3,(H,37,42);11-14,21,24H,8-10,15-20,22-23H2,1-7H3,(H,37,42);6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34);10-11,18H,2-9,17H2,1H3,(H,20,21,22)
• InChIKey: UTJOFXDHEDQMON-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 437.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.87
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine?

The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine (CID 161188337) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine.

What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine?

The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine is CC1(N)CCN(c2cnc3c(SC4CCCNC4)n[nH]c3n2)CC1.CCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(SC3CCCN(C(=O)OC(C)(C)C)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine?

The InChIKey is UTJOFXDHEDQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O5S.C34H50N6O5S.C24H32N6O3S.C16H25N7S/c1-32(2,3)45-30(42)37-34(7)15-18-39(19-16-34)26-20-35-27-28(36-26)41(21-23-11-13-24(44-8)14-12-23)38-29(27)47-25-10-9-17-40(22-25)31(43)46-33(4,5)6;1-8-10-24(9-2)23-44-28(41)15-20-46-31-29-30(40(38-31)22-25-11-13-26(43-7)14-12-25)36-27(21-35-29)39-18-16-34(6,17-19-39)37-32(42)45-33(3,4)5;1-23(2,3)33-22(31)27-24(4)10-12-29(13-11-24)18-14-25-19-20(26-18)30(28-21(19)34)15-16-6-8-17(32-5)9-7-16;1-16(17)4-7-23(8-5-16)12-10-19-13-14(20-12)21-22-15(13)24-11-3-2-6-18-9-11/h11-14,20,25H,9-10,15-19,21-22H2,1-8H3,(H,37,42);11-14,21,24H,8-10,15-20,22-23H2,1-7H3,(H,37,42);6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34);10-11,18H,2-9,17H2,1H3,(H,20,21,22).

What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine?

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine has a molecular weight of 2154.87 g/mol, XLogP of 18.82, 29 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate;4-methyl-1-(3-piperidin-3-ylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-amine is sourced from PubChem (CID 161188337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).