potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide

C92H107BCl2F8KN21O9 — CID 158607744

About potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide

potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide (PubChem CID 158607744) has the molecular formula C92H107BCl2F8KN21O9 and a molecular weight of 1923.81 g/mol. Its IUPAC name is potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide.

Molecular Properties

• Compound Name: potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide
• PubChem CID: 158607744
• Molecular Formula: C92H107BCl2F8KN21O9
• Molecular Weight: 1923.81 g/mol
• Exact Mass: 1921.75
• IUPAC Name: potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(Cl)c(F)cc23)C[C@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.Oc1cccc(F)c1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C32H35F2N7O3.C28H37ClFN7O3.C26H31ClFN7O2.C6H4BF4O.K/c1-8-24(43)39-13-19(7)40(14-18(39)6)30-20-12-22(34)28(25-21(33)10-9-11-23(25)42)37-31(20)41(32(44)38-30)29-26(16(2)3)35-15-36-27(29)17(4)5;1-14(2)20-22(21(15(3)4)32-13-31-20)37-25-18(10-19(30)23(29)33-25)24(34-26(37)38)35-11-17(6)36(12-16(35)5)27(39)40-28(7,8)9;1-8-19(36)33-10-16(7)34(11-15(33)6)24-17-9-18(28)23(27)31-25(17)35(26(37)32-24)22-20(13(2)3)29-12-30-21(22)14(4)5;8-4-2-1-3-5(12)6(4)7(9,10)11;/h8-12,15-19,42H,1,13-14H2,2-7H3;10,13-17H,11-12H2,1-9H3;8-9,12-16H,1,10-11H2,2-7H3;1-3,12H;/q;;;-1;+1/t18-,19+;16-,17+;15-,16+;;/m101../s1
• InChIKey: HXSASQJWFOXPGW-JUMOCIRUSA-N
• XLogP: 13.34
• TPSA: 341.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.81
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide?

The IUPAC name of potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide (CID 158607744) is potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide.

What is the SMILES notation for potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide?

The canonical SMILES for potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(Cl)c(F)cc23)C[C@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.Oc1cccc(F)c1[B-](F)(F)F.[K+].

What is the InChIKey of potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide?

The InChIKey is HXSASQJWFOXPGW-JUMOCIRUSA-N. The full InChI is InChI=1S/C32H35F2N7O3.C28H37ClFN7O3.C26H31ClFN7O2.C6H4BF4O.K/c1-8-24(43)39-13-19(7)40(14-18(39)6)30-20-12-22(34)28(25-21(33)10-9-11-23(25)42)37-31(20)41(32(44)38-30)29-26(16(2)3)35-15-36-27(29)17(4)5;1-14(2)20-22(21(15(3)4)32-13-31-20)37-25-18(10-19(30)23(29)33-25)24(34-26(37)38)35-11-17(6)36(12-16(35)5)27(39)40-28(7,8)9;1-8-19(36)33-10-16(7)34(11-15(33)6)24-17-9-18(28)23(27)31-25(17)35(26(37)32-24)22-20(13(2)3)29-12-30-21(22)14(4)5;8-4-2-1-3-5(12)6(4)7(9,10)11;/h8-12,15-19,42H,1,13-14H2,2-7H3;10,13-17H,11-12H2,1-9H3;8-9,12-16H,1,10-11H2,2-7H3;1-3,12H;/q;;;-1;+1/t18-,19+;16-,17+;15-,16+;;/m101../s1.

What are the key properties of potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide?

potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide has a molecular weight of 1923.81 g/mol, XLogP of 13.34, 16 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one;trifluoro-(2-fluoro-6-hydroxyphenyl)boranuide is sourced from PubChem (CID 158607744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).