lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide

C83H117ClK2LiN21O22 — CID 158380055

About lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide

lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide (PubChem CID 158380055) has the molecular formula C83H117ClK2LiN21O22 and a molecular weight of 1881.56 g/mol. Its IUPAC name is lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide.

Molecular Properties

• Compound Name: lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide
• PubChem CID: 158380055
• Molecular Formula: C83H117ClK2LiN21O22
• Molecular Weight: 1881.56 g/mol
• Exact Mass: 1879.78
• IUPAC Name: lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide
• SMILES: CC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1.CC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)C[C@@H]2C(=O)OC(C)(C)C)nc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C28H39N7O6.C26H35N7O6.C21H33N5O4.C7H7ClN2O2.CH2O3.2K.Li.H2O.H/c1-8-39-22(36)18-13-29-24(30-14-18)35-12-11-33(17-21(35)23(37)40-27(2,3)4)25-31-15-19-16-34(10-9-20(19)32-25)26(38)41-28(5,6)7;1-25(2,3)38-21(36)19-15-31(9-10-33(19)22-27-11-16(12-28-22)20(34)35)23-29-13-17-14-32(8-7-18(17)30-23)24(37)39-26(4,5)6;1-20(2,3)29-17(27)16-13-25(10-8-22-16)18-23-11-14-12-26(9-7-15(14)24-18)19(28)30-21(4,5)6;1-2-12-6(11)5-3-9-7(8)10-4-5;2-1-4-3;;;;;/h13-15,21H,8-12,16-17H2,1-7H3;11-13,19H,7-10,14-15H2,1-6H3,(H,34,35);11,16,22H,7-10,12-13H2,1-6H3;3-4H,2H2,1H3;1,3H;;;;1H2;/q;;;;;3*+1;;-1/p-2/t21-;19-;16-;;;;;;;/m111......./s1
• InChIKey: AXCHAAJXYVCDQP-RMGGAGBWSA-L
• XLogP: -2.35
• TPSA: 519.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1881.56
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide?

The IUPAC name of lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide (CID 158380055) is lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide.

What is the SMILES notation for lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide?

The canonical SMILES for lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide is CC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1.CC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1.CCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)C[C@@H]2C(=O)OC(C)(C)C)nc1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide?

The InChIKey is AXCHAAJXYVCDQP-RMGGAGBWSA-L. The full InChI is InChI=1S/C28H39N7O6.C26H35N7O6.C21H33N5O4.C7H7ClN2O2.CH2O3.2K.Li.H2O.H/c1-8-39-22(36)18-13-29-24(30-14-18)35-12-11-33(17-21(35)23(37)40-27(2,3)4)25-31-15-19-16-34(10-9-20(19)32-25)26(38)41-28(5,6)7;1-25(2,3)38-21(36)19-15-31(9-10-33(19)22-27-11-16(12-28-22)20(34)35)23-29-13-17-14-32(8-7-18(17)30-23)24(37)39-26(4,5)6;1-20(2,3)29-17(27)16-13-25(10-8-22-16)18-23-11-14-12-26(9-7-15(14)24-18)19(28)30-21(4,5)6;1-2-12-6(11)5-3-9-7(8)10-4-5;2-1-4-3;;;;;/h13-15,21H,8-12,16-17H2,1-7H3;11-13,19H,7-10,14-15H2,1-6H3,(H,34,35);11,16,22H,7-10,12-13H2,1-6H3;3-4H,2H2,1H3;1,3H;;;;1H2;/q;;;;;3*+1;;-1/p-2/t21-;19-;16-;;;;;;;/m111......./s1.

What are the key properties of lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide?

lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide has a molecular weight of 1881.56 g/mol, XLogP of -2.35, 14 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;tert-butyl 2-[(3R)-4-(5-ethoxycarbonylpyrimidin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;hydride;2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxido formate;hydroxide is sourced from PubChem (CID 158380055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).