sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate

C121H135Cl10F4N28NaO11 — CID 157205549

About sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate

sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate (PubChem CID 157205549) has the molecular formula C121H135Cl10F4N28NaO11 and a molecular weight of 2611.11 g/mol. Its IUPAC name is sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate.

Molecular Properties

• Compound Name: sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate
• PubChem CID: 157205549
• Molecular Formula: C121H135Cl10F4N28NaO11
• Molecular Weight: 2611.11 g/mol
• Exact Mass: 2604.76
• IUPAC Name: sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(Cl)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.CC(C)(C)[O-].CC(C)c1ncnc(Cl)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ncnc(Cl)c1N.CC(C)c1ncnc(Cl)c1NC(=O)N=C(c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[Na+]
• InChI: InChI=1S/C30H33Cl3FN7O3.C30H32Cl2FN7O3.C28H26Cl2FN7O2.C22H25Cl2FN4O2.C7H10ClN3.C4H9O.Na/c1-16(2)22-24(26(33)36-15-35-22)38-28(42)39-27(41-12-11-40(14-17(41)3)29(43)44-30(4,5)6)19-13-20(31)23(37-25(19)32)18-9-7-8-10-21(18)34;1-16(2)22-24(25(32)35-15-34-22)40-27-19(13-20(31)23(36-27)18-9-7-8-10-21(18)33)26(37-28(40)41)39-12-11-38(14-17(39)3)29(42)43-30(4,5)6;1-5-21(39)36-10-11-37(16(4)13-36)26-18-12-19(29)23(17-8-6-7-9-20(17)31)34-27(18)38(28(40)35-26)24-22(15(2)3)32-14-33-25(24)30;1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25;1-4(2)6-5(9)7(8)11-3-10-6;1-4(2,3)5;/h7-10,13,15-17H,11-12,14H2,1-6H3,(H,38,42);7-10,13,15-17H,11-12,14H2,1-6H3;5-9,12,14-16H,1,10-11,13H2,2-4H3;5-8,11,13,26H,9-10,12H2,1-4H3;3-4H,9H2,1-2H3;1-3H3;/q;;;;;-1;+1/b;;;26-20-;;;/t2*17-;16-;13-;;;/m0000.../s1
• InChIKey: ARHVAHCXGHPKBR-OGZPHDABSA-N
• XLogP: 23.41
• TPSA: 460.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2611.11
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate?

The IUPAC name of sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate (CID 157205549) is sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate.

What is the SMILES notation for sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate?

The canonical SMILES for sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(Cl)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.CC(C)(C)[O-].CC(C)c1ncnc(Cl)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1ncnc(Cl)c1N.CC(C)c1ncnc(Cl)c1NC(=O)N=C(c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[Na+].

What is the InChIKey of sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate?

The InChIKey is ARHVAHCXGHPKBR-OGZPHDABSA-N. The full InChI is InChI=1S/C30H33Cl3FN7O3.C30H32Cl2FN7O3.C28H26Cl2FN7O2.C22H25Cl2FN4O2.C7H10ClN3.C4H9O.Na/c1-16(2)22-24(26(33)36-15-35-22)38-28(42)39-27(41-12-11-40(14-17(41)3)29(43)44-30(4,5)6)19-13-20(31)23(37-25(19)32)18-9-7-8-10-21(18)34;1-16(2)22-24(25(32)35-15-34-22)40-27-19(13-20(31)23(36-27)18-9-7-8-10-21(18)33)26(37-28(40)41)39-12-11-38(14-17(39)3)29(42)43-30(4,5)6;1-5-21(39)36-10-11-37(16(4)13-36)26-18-12-19(29)23(17-8-6-7-9-20(17)31)34-27(18)38(28(40)35-26)24-22(15(2)3)32-14-33-25(24)30;1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25;1-4(2)6-5(9)7(8)11-3-10-6;1-4(2,3)5;/h7-10,13,15-17H,11-12,14H2,1-6H3,(H,38,42);7-10,13,15-17H,11-12,14H2,1-6H3;5-9,12,14-16H,1,10-11,13H2,2-4H3;5-8,11,13,26H,9-10,12H2,1-4H3;3-4H,9H2,1-2H3;1-3H3;/q;;;;;-1;+1/b;;;26-20-;;;/t2*17-;16-;13-;;;/m0000.../s1.

What are the key properties of sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate?

sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate has a molecular weight of 2611.11 g/mol, XLogP of 23.41, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (3S)-4-[6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[N-[(4-chloro-6-propan-2-ylpyrimidin-5-yl)carbamoyl]-C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;6-chloro-1-(4-chloro-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;4-chloro-6-propan-2-ylpyrimidin-5-amine;2-methylpropan-2-olate is sourced from PubChem (CID 157205549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).