(11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride

C92H122AlCl4N25O16 — CID 157100737

About (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride

(11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride (PubChem CID 157100737) has the molecular formula C92H122AlCl4N25O16 and a molecular weight of 2002.94 g/mol. Its IUPAC name is (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride.

Molecular Properties

• Compound Name: (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride
• PubChem CID: 157100737
• Molecular Formula: C92H122AlCl4N25O16
• Molecular Weight: 2002.94 g/mol
• Exact Mass: 1999.81
• IUPAC Name: (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride
• SMILES: CCOC(=O)c1c(N)nn2ccc(N(CC)Cc3c(O)cccc3Cl)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(Cl)cccc3O[C@@H](C)CN)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(Cl)cccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.C[Al](C)C.C[C@@H](O)CNC(=O)OC(C)(C)C.Cl.[C-]#[N+]c1cccc2c1CN(CC)c1ccn3nc(N)c(c3n1)C(=O)NC[C@H](C)O2
• InChI: InChI=1S/C24H31ClN6O5.C20H21N7O2.C19H23ClN6O3.C18H20ClN5O3.C8H17NO3.3CH3.Al.ClH/c1-6-34-22(32)19-20(26)30-31-11-10-18(29-21(19)31)27-13-15-16(25)8-7-9-17(15)35-14(2)12-28-23(33)36-24(3,4)5;1-4-26-11-13-14(22-3)6-5-7-15(13)29-12(2)10-23-20(28)17-18(21)25-27-9-8-16(26)24-19(17)27;1-3-28-19(27)16-17(22)25-26-8-7-15(24-18(16)26)23-10-12-13(20)5-4-6-14(12)29-11(2)9-21;1-3-23(10-11-12(19)6-5-7-13(11)25)14-8-9-24-17(21-14)15(16(20)22-24)18(26)27-4-2;1-6(10)5-9-7(11)12-8(2,3)4;;;;;/h7-11,14H,6,12-13H2,1-5H3,(H2,26,30)(H,27,29)(H,28,33);5-9,12H,4,10-11H2,1-2H3,(H2,21,25)(H,23,28);4-8,11H,3,9-10,21H2,1-2H3,(H2,22,25)(H,23,24);5-9,25H,3-4,10H2,1-2H3,(H2,20,22);6,10H,5H2,1-4H3,(H,9,11);3*1H3;;1H/t14-;12-;11-;;6-;;;;;/m000.1...../s1
• InChIKey: AECXWHJNZKWJGL-VMIRDCCOSA-N
• XLogP: 14.48
• TPSA: 538.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.94
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride?

The IUPAC name of (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride (CID 157100737) is (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride.

What is the SMILES notation for (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride?

The canonical SMILES for (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride is CCOC(=O)c1c(N)nn2ccc(N(CC)Cc3c(O)cccc3Cl)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(Cl)cccc3O[C@@H](C)CN)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(Cl)cccc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.C[Al](C)C.C[C@@H](O)CNC(=O)OC(C)(C)C.Cl.[C-]#[N+]c1cccc2c1CN(CC)c1ccn3nc(N)c(c3n1)C(=O)NC[C@H](C)O2.

What is the InChIKey of (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride?

The InChIKey is AECXWHJNZKWJGL-VMIRDCCOSA-N. The full InChI is InChI=1S/C24H31ClN6O5.C20H21N7O2.C19H23ClN6O3.C18H20ClN5O3.C8H17NO3.3CH3.Al.ClH/c1-6-34-22(32)19-20(26)30-31-11-10-18(29-21(19)31)27-13-15-16(25)8-7-9-17(15)35-14(2)12-28-23(33)36-24(3,4)5;1-4-26-11-13-14(22-3)6-5-7-15(13)29-12(2)10-23-20(28)17-18(21)25-27-9-8-16(26)24-19(17)27;1-3-28-19(27)16-17(22)25-26-8-7-15(24-18(16)26)23-10-12-13(20)5-4-6-14(12)29-11(2)9-21;1-3-23(10-11-12(19)6-5-7-13(11)25)14-8-9-24-17(21-14)15(16(20)22-24)18(26)27-4-2;1-6(10)5-9-7(11)12-8(2,3)4;;;;;/h7-11,14H,6,12-13H2,1-5H3,(H2,26,30)(H,27,29)(H,28,33);5-9,12H,4,10-11H2,1-2H3,(H2,21,25)(H,23,28);4-8,11H,3,9-10,21H2,1-2H3,(H2,22,25)(H,23,24);5-9,25H,3-4,10H2,1-2H3,(H2,20,22);6,10H,5H2,1-4H3,(H,9,11);3*1H3;;1H/t14-;12-;11-;;6-;;;;;/m000.1...../s1.

What are the key properties of (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride?

(11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride has a molecular weight of 2002.94 g/mol, XLogP of 14.48, 26 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-16-amino-2-ethyl-5-isocyano-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;ethyl 2-amino-5-[[2-[(2S)-1-aminopropan-2-yl]oxy-6-chlorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2-chloro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;trimethylalumane;hydrochloride is sourced from PubChem (CID 157100737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).