(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C70H89Cl3F3N18O13- — CID 158246508

About (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 158246508) has the molecular formula C70H89Cl3F3N18O13- and a molecular weight of 1553.95 g/mol. Its IUPAC name is (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 158246508
• Molecular Formula: C70H89Cl3F3N18O13-
• Molecular Weight: 1553.95 g/mol
• Exact Mass: 1551.59
• IUPAC Name: (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23.CCOC(=O)c1c(N)nn2ccc(N(CC)Cc3c(O)ccc(F)c3Cl)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12.C[C@@H](O)CNC(=O)OC(C)(C)C.[CH3-]
• InChI: InChI=1S/C24H30ClFN6O5.C19H20ClFN6O2.C18H19ClFN5O3.C8H17NO3.CH3/c1-6-35-22(33)18-20(27)31-32-10-9-17(30-21(18)32)28-12-14-16(8-7-15(26)19(14)25)36-13(2)11-29-23(34)37-24(3,4)5;1-3-26-9-11-13(5-4-12(21)16(11)20)29-10(2)8-23-19(28)15-17(22)25-27-7-6-14(26)24-18(15)27;1-3-24(9-10-12(26)6-5-11(20)15(10)19)13-7-8-25-17(22-13)14(16(21)23-25)18(27)28-4-2;1-6(10)5-9-7(11)12-8(2,3)4;/h7-10,13H,6,11-12H2,1-5H3,(H2,27,31)(H,28,30)(H,29,34);4-7,10H,3,8-9H2,1-2H3,(H2,22,25)(H,23,28);5-8,26H,3-4,9H2,1-2H3,(H2,21,23);6,10H,5H2,1-4H3,(H,9,11);1H3/q;;;;-1/t13-;10-;;6-;/m00.1./s1
• InChIKey: GGEIAPXXZAOPRT-WSLYWTOGSA-N
• XLogP: 11.18
• TPSA: 404.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.95
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 158246508) is (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23.CCOC(=O)c1c(N)nn2ccc(N(CC)Cc3c(O)ccc(F)c3Cl)nc12.CCOC(=O)c1c(N)nn2ccc(NCc3c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12.C[C@@H](O)CNC(=O)OC(C)(C)C.[CH3-].

What is the InChIKey of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is GGEIAPXXZAOPRT-WSLYWTOGSA-N. The full InChI is InChI=1S/C24H30ClFN6O5.C19H20ClFN6O2.C18H19ClFN5O3.C8H17NO3.CH3/c1-6-35-22(33)18-20(27)31-32-10-9-17(30-21(18)32)28-12-14-16(8-7-15(26)19(14)25)36-13(2)11-29-23(34)37-24(3,4)5;1-3-26-9-11-13(5-4-12(21)16(11)20)29-10(2)8-23-19(28)15-17(22)25-27-7-6-14(26)24-18(15)27;1-3-24(9-10-12(26)6-5-11(20)15(10)19)13-7-8-25-17(22-13)14(16(21)23-25)18(27)28-4-2;1-6(10)5-9-7(11)12-8(2,3)4;/h7-10,13H,6,11-12H2,1-5H3,(H2,27,31)(H,28,30)(H,29,34);4-7,10H,3,8-9H2,1-2H3,(H2,22,25)(H,23,28);5-8,26H,3-4,9H2,1-2H3,(H2,21,23);6,10H,5H2,1-4H3,(H,9,11);1H3/q;;;;-1/t13-;10-;;6-;/m00.1./s1.

What are the key properties of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1553.95 g/mol, XLogP of 11.18, 18 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;tert-butyl N-[(2R)-2-hydroxypropyl]carbamate;carbanide;ethyl 2-amino-5-[(2-chloro-3-fluoro-6-hydroxyphenyl)methyl-ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 158246508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).