tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane

C116H145BCl7F2N23O13 — CID 159617318

About tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane

tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane (PubChem CID 159617318) has the molecular formula C116H145BCl7F2N23O13 and a molecular weight of 2366.56 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane
• PubChem CID: 159617318
• Molecular Formula: C116H145BCl7F2N23O13
• Molecular Weight: 2366.56 g/mol
• Exact Mass: 2361.93
• IUPAC Name: tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane
• SMILES: C.C.C.C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)C[C@H]1C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(Cl)c(Cl)nc21.OB(O)c1c(O)cccc1F
• InChI: InChI=1S/C31H32ClFN6O3.C25H28Cl2N6O2.C23H27Cl2N5O.C16H14Cl2N4O2.C11H22N2O2.C6H6BFO3.4CH4/c1-7-24(41)37-14-19(6)38(15-18(37)5)29-20-13-21(32)27(25-22(33)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3;1-7-19(34)31-11-16(6)32(12-15(31)5)23-17-10-18(26)22(27)29-24(17)33(25(35)30-23)21-14(4)8-9-28-20(21)13(2)3;1-12(2)18-19(14(4)8-9-26-18)30-22-16(10-17(24)20(25)27-22)21(28-23(30)31)29-11-13(3)6-7-15(29)5;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;8-4-2-1-3-5(9)6(4)7(10)11;;;;/h7-13,16,18-19,40H,1,14-15H2,2-6H3;7-10,13,15-16H,1,11-12H2,2-6H3;8-10,12-13,15H,6-7,11H2,1-5H3;4-7H,1-3H3,(H,21,23,24);8-9,12H,6-7H2,1-5H3;1-3,9-11H;4*1H4/t18-,19+;15-,16+;13-,15-;;8-,9+;;;;;/m110.0...../s1
• InChIKey: MNLFJFPCKNXHDZ-MEOISXJYSA-N
• XLogP: 22.02
• TPSA: 435.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2366.56
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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 tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane?

The IUPAC name of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane (CID 159617318) is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane.

What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane?

The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane is C.C.C.C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)C[C@H]1C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(Cl)c(Cl)nc21.OB(O)c1c(O)cccc1F.

What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane?

The InChIKey is MNLFJFPCKNXHDZ-MEOISXJYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3.C25H28Cl2N6O2.C23H27Cl2N5O.C16H14Cl2N4O2.C11H22N2O2.C6H6BFO3.4CH4/c1-7-24(41)37-14-19(6)38(15-18(37)5)29-20-13-21(32)27(25-22(33)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3;1-7-19(34)31-11-16(6)32(12-15(31)5)23-17-10-18(26)22(27)29-24(17)33(25(35)30-23)21-14(4)8-9-28-20(21)13(2)3;1-12(2)18-19(14(4)8-9-26-18)30-22-16(10-17(24)20(25)27-22)21(28-23(30)31)29-11-13(3)6-7-15(29)5;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;8-4-2-1-3-5(9)6(4)7(10)11;;;;/h7-13,16,18-19,40H,1,14-15H2,2-6H3;7-10,13,15-16H,1,11-12H2,2-6H3;8-10,12-13,15H,6-7,11H2,1-5H3;4-7H,1-3H3,(H,21,23,24);8-9,12H,6-7H2,1-5H3;1-3,9-11H;4*1H4/t18-,19+;15-,16+;13-,15-;;8-,9+;;;;;/m110.0...../s1.

What are the key properties of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane?

tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane has a molecular weight of 2366.56 g/mol, XLogP of 22.02, 15 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluoro-6-hydroxyphenyl)boronic acid;methane is sourced from PubChem (CID 159617318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).