tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C114H159Cl2F8N29O10Si3 — CID 167709688

About tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167709688) has the molecular formula C114H159Cl2F8N29O10Si3 and a molecular weight of 2402.87 g/mol. Its IUPAC name is tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167709688
• Molecular Formula: C114H159Cl2F8N29O10Si3
• Molecular Weight: 2402.87 g/mol
• Exact Mass: 2400.14
• IUPAC Name: tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CC(F)(F)C5)c4n3)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO[Si](C)(C)C(C)(C)C)c4c(C)nn(C5CC(F)(F)C5)c4n3)c2)cc(C)c1C.Cc1[nH]nc2nc(Cl)nc(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)c12.Cc1nn(C2CC(F)(F)C2)c2nc(Cl)nc(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)c12.OC1CC(F)(F)C1
• InChI: InChI=1S/C33H46F2N8O2Si.C27H32F2N8O2.C21H32ClF2N5OSi.C17H28ClN5OSi.C12H15N3O3.C4H6F2O/c1-20-13-24(14-26(44-7)21(20)2)41-17-27(36-19-41)37-31-38-29(42-12-10-11-23(42)18-45-46(8,9)32(4,5)6)28-22(3)40-43(30(28)39-31)25-15-33(34,35)16-25;1-15-8-19(9-21(39-4)16(15)2)35-12-22(30-14-35)31-26-32-24(36-7-5-6-18(36)13-38)23-17(3)34-37(25(23)33-26)20-10-27(28,29)11-20;1-13-16-17(28-9-7-8-14(28)12-30-31(5,6)20(2,3)4)25-19(22)26-18(16)29(27-13)15-10-21(23,24)11-15;1-11-13-14(22-21-11)19-16(18)20-15(13)23-9-7-8-12(23)10-24-25(5,6)17(2,3)4;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;5-4(6)1-3(7)2-4/h13-14,17,19,23,25H,10-12,15-16,18H2,1-9H3,(H,37,38,39);8-9,12,14,18,20,38H,5-7,10-11,13H2,1-4H3,(H,31,32,33);14-15H,7-12H2,1-6H3;12H,7-10H2,1-6H3,(H,19,20,21,22);4-7H,13H2,1-3H3;3,7H,1-2H2/t23-;18-;14-;12-;;/m0000../s1
• InChIKey: ZQBWQETZDRRCGA-BEMQRDTDSA-N
• XLogP: 24.58
• TPSA: 416.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.87
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167709688) is tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CC(F)(F)C5)c4n3)c2)cc(C)c1C.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO[Si](C)(C)C(C)(C)C)c4c(C)nn(C5CC(F)(F)C5)c4n3)c2)cc(C)c1C.Cc1[nH]nc2nc(Cl)nc(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)c12.Cc1nn(C2CC(F)(F)C2)c2nc(Cl)nc(N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)c12.OC1CC(F)(F)C1.

What is the InChIKey of tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is ZQBWQETZDRRCGA-BEMQRDTDSA-N. The full InChI is InChI=1S/C33H46F2N8O2Si.C27H32F2N8O2.C21H32ClF2N5OSi.C17H28ClN5OSi.C12H15N3O3.C4H6F2O/c1-20-13-24(14-26(44-7)21(20)2)41-17-27(36-19-41)37-31-38-29(42-12-10-11-23(42)18-45-46(8,9)32(4,5)6)28-22(3)40-43(30(28)39-31)25-15-33(34,35)16-25;1-15-8-19(9-21(39-4)16(15)2)35-12-22(30-14-35)31-26-32-24(36-7-5-6-18(36)13-38)23-17(3)34-37(25(23)33-26)20-10-27(28,29)11-20;1-13-16-17(28-9-7-8-14(28)12-30-31(5,6)20(2,3)4)25-19(22)26-18(16)29(27-13)15-10-21(23,24)11-15;1-11-13-14(22-21-11)19-16(18)20-15(13)23-9-7-8-12(23)10-24-25(5,6)17(2,3)4;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;5-4(6)1-3(7)2-4/h13-14,17,19,23,25H,10-12,15-16,18H2,1-9H3,(H,37,38,39);8-9,12,14,18,20,38H,5-7,10-11,13H2,1-4H3,(H,31,32,33);14-15H,7-12H2,1-6H3;12H,7-10H2,1-6H3,(H,19,20,21,22);4-7H,13H2,1-3H3;3,7H,1-2H2/t23-;18-;14-;12-;;/m0000../s1.

What are the key properties of tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 2402.87 g/mol, XLogP of 24.58, 29 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(2S)-1-[6-chloro-1-(3,3-difluorocyclobutyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane;tert-butyl-[[(2S)-1-(6-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methoxy]-dimethylsilane;4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-1-(3,3-difluorocyclobutyl)-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-3-methylpyrazolo[5,4-d]pyrimidin-6-amine;3,3-difluorocyclobutan-1-ol;[(2S)-1-[1-(3,3-difluorocyclobutyl)-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167709688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).