2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine

C88H101BCl6F9N17O13 — CID 157457698

About 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine

2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine (PubChem CID 157457698) has the molecular formula C88H101BCl6F9N17O13 and a molecular weight of 1999.39 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine
• PubChem CID: 157457698
• Molecular Formula: C88H101BCl6F9N17O13
• Molecular Weight: 1999.39 g/mol
• Exact Mass: 1995.58
• IUPAC Name: 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine
• SMILES: CCOC(=O)C1CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CN1C(=O)OC(C)(C)C.CCOC(=O)C1CC2(CC=C(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1C(=O)OC(C)(C)C.Cc1ccn(-c2cc(Cl)ccc2[C@@H](O)C(F)(F)F)n1.Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(Cl)nc(N)n2)C(F)(F)F)n1.Nc1nc(Cl)cc(Cl)n1
• InChI: InChI=1S/C33H38ClF3N6O5.C23H38BNO6.C16H12Cl2F3N5O.C12H10ClF3N2O.C4H3Cl2N3/c1-6-46-28(44)25-17-32(18-42(25)30(45)48-31(3,4)5)12-9-20(10-13-32)23-16-26(40-29(38)39-23)47-27(33(35,36)37)22-8-7-21(34)15-24(22)43-14-11-19(2)41-43;1-9-28-18(26)17-14-23(15-25(17)19(27)29-20(2,3)4)12-10-16(11-13-23)24-30-21(5,6)22(7,8)31-24;1-8-4-5-26(25-8)11-6-9(17)2-3-10(11)14(16(19,20)21)27-13-7-12(18)23-15(22)24-13;1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16;5-2-1-3(6)9-4(7)8-2/h7-9,11,14-16,25,27H,6,10,12-13,17-18H2,1-5H3,(H2,38,39,40);10,17H,9,11-15H2,1-8H3;2-7,14H,1H3,(H2,22,23,24);2-6,11,19H,1H3;1H,(H2,7,8,9)/t25?,27-,32?;;14-;11-;/m1.11./s1
• InChIKey: BTOBOLRQPHHOQN-XZZFEGMISA-N
• XLogP: 20.64
• TPSA: 377.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.39
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine?

The IUPAC name of 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine (CID 157457698) is 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine.

What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine?

The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine is CCOC(=O)C1CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CN1C(=O)OC(C)(C)C.CCOC(=O)C1CC2(CC=C(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1C(=O)OC(C)(C)C.Cc1ccn(-c2cc(Cl)ccc2[C@@H](O)C(F)(F)F)n1.Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(Cl)nc(N)n2)C(F)(F)F)n1.Nc1nc(Cl)cc(Cl)n1.

What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine?

The InChIKey is BTOBOLRQPHHOQN-XZZFEGMISA-N. The full InChI is InChI=1S/C33H38ClF3N6O5.C23H38BNO6.C16H12Cl2F3N5O.C12H10ClF3N2O.C4H3Cl2N3/c1-6-46-28(44)25-17-32(18-42(25)30(45)48-31(3,4)5)12-9-20(10-13-32)23-16-26(40-29(38)39-23)47-27(33(35,36)37)22-8-7-21(34)15-24(22)43-14-11-19(2)41-43;1-9-28-18(26)17-14-23(15-25(17)19(27)29-20(2,3)4)12-10-16(11-13-23)24-30-21(5,6)22(7,8)31-24;1-8-4-5-26(25-8)11-6-9(17)2-3-10(11)14(16(19,20)21)27-13-7-12(18)23-15(22)24-13;1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16;5-2-1-3(6)9-4(7)8-2/h7-9,11,14-16,25,27H,6,10,12-13,17-18H2,1-5H3,(H2,38,39,40);10,17H,9,11-15H2,1-8H3;2-7,14H,1H3,(H2,22,23,24);2-6,11,19H,1H3;1H,(H2,7,8,9)/t25?,27-,32?;;14-;11-;/m1.11./s1.

What are the key properties of 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine?

2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine has a molecular weight of 1999.39 g/mol, XLogP of 20.64, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 3-O-ethyl 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;2-O-tert-butyl 3-O-ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-ene-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine;(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;4,6-dichloropyrimidin-2-amine is sourced from PubChem (CID 157457698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).