4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C106H127ClF3N29O10S4 — CID 162028811

About 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 162028811) has the molecular formula C106H127ClF3N29O10S4 and a molecular weight of 2188.09 g/mol. Its IUPAC name is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 162028811
• Molecular Formula: C106H127ClF3N29O10S4
• Molecular Weight: 2188.09 g/mol
• Exact Mass: 2185.88
• IUPAC Name: 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4F)n[nH]c3n2)CC1.COc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cnc34)c2F)cc1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C37H43FN8O4S.C29H33ClFN7O3S.C24H32N6O3S.C16H19FN8S/c1-36(2,3)50-35(47)43-37(4)16-19-45(20-17-37)29-22-40-31-33(42-29)46(23-25-9-13-27(49-6)14-10-25)44-34(31)51-28-15-18-39-32(30(28)38)41-21-24-7-11-26(48-5)12-8-24;1-28(2,3)41-27(39)35-29(4)11-14-37(15-12-29)21-16-33-23-25(34-21)38(17-18-6-8-19(40-5)9-7-18)36-26(23)42-20-10-13-32-24(30)22(20)31;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(19)3-6-25(7-4-16)10-8-21-12-14(22-10)23-24-15(12)26-9-2-5-20-13(18)11(9)17/h7-15,18,22H,16-17,19-21,23H2,1-6H3,(H,39,41)(H,43,47);6-10,13,16H,11-12,14-15,17H2,1-5H3,(H,35,39);6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34);2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24)
• InChIKey: YVTCTAIWHORUBW-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 455.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.09
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 162028811) is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4F)n[nH]c3n2)CC1.COc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)OC(C)(C)C)CC5)cnc34)c2F)cc1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is YVTCTAIWHORUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O4S.C29H33ClFN7O3S.C24H32N6O3S.C16H19FN8S/c1-36(2,3)50-35(47)43-37(4)16-19-45(20-17-37)29-22-40-31-33(42-29)46(23-25-9-13-27(49-6)14-10-25)44-34(31)51-28-15-18-39-32(30(28)38)41-21-24-7-11-26(48-5)12-8-24;1-28(2,3)41-27(39)35-29(4)11-14-37(15-12-29)21-16-33-23-25(34-21)38(17-18-6-8-19(40-5)9-7-18)36-26(23)42-20-10-13-32-24(30)22(20)31;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(19)3-6-25(7-4-16)10-8-21-12-14(22-10)23-24-15(12)26-9-2-5-20-13(18)11(9)17/h7-15,18,22H,16-17,19-21,23H2,1-6H3,(H,39,41)(H,43,47);6-10,13,16H,11-12,14-15,17H2,1-5H3,(H,35,39);6-9,14H,10-13,15H2,1-5H3,(H,27,31)(H,28,34);2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24).

What are the key properties of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 2188.09 g/mol, XLogP of 19.55, 26 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine;tert-butyl N-[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 162028811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).