sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide

C122H129BCl6F12N31NaO13 — CID 160628114

About sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide

sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide (PubChem CID 160628114) has the molecular formula C122H129BCl6F12N31NaO13 and a molecular weight of 2712.07 g/mol. Its IUPAC name is sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide
• PubChem CID: 160628114
• Molecular Formula: C122H129BCl6F12N31NaO13
• Molecular Weight: 2712.07 g/mol
• Exact Mass: 2707.83
• IUPAC Name: sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Cc1cc(N)nc(-c2cc3nc[nH]c(=O)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(Cl)c1C.O=C(O)C1CO1.[C-]#[N+]C1CCCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C1.[C-]#[N+]C1CCCNC1.[C-]#[N+]C1CN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C1CO1.[Na+].[OH-]
• InChI: InChI=1S/C24H26ClF3N6O2.C23H32BClN4O4.C23H19ClF3N7O2.C21H18ClF3N6.C15H10ClF3N4O.C7H9ClN2.C6H10N2.C3H4O3.Na.H2O/c1-13-9-18(29)32-20(19(13)24(26,27)28)14-11-17-15(10-16(14)25)21(31-12-30-17)33-5-7-34(8-6-33)22(35)36-23(2,3)4;1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-15-12-17(25)16(13-18(15)26-14-27-19)24-32-22(4,5)23(6,7)33-24;1-11-5-17(28)32-20(19(11)23(25,26)27)12-7-15-13(6-14(12)24)21(31-10-30-15)33-3-4-34(18(8-33)29-2)22(35)16-9-36-16;1-11-6-17(26)30-19(18(11)21(23,24)25)13-8-16-14(7-15(13)22)20(29-10-28-16)31-5-3-4-12(9-31)27-2;1-6-2-11(20)23-13(12(6)15(17,18)19)7-4-10-8(3-9(7)16)14(24)22-5-21-10;1-4-3-6(9)10-7(8)5(4)2;1-7-6-3-2-4-8-5-6;4-3(5)2-1-6-2;;/h9-12H,5-8H2,1-4H3,(H2,29,32);12-14H,8-11H2,1-7H3;5-7,10,16,18H,3-4,8-9H2,1H3,(H2,28,32);6-8,10,12H,3-5,9H2,1H3,(H2,26,30);2-5H,1H3,(H2,20,23)(H,21,22,24);3H,1-2H3,(H2,9,10);6,8H,2-5H2;2H,1H2,(H,4,5);;1H2/q;;;;;;;;+1;/p-1
• InChIKey: RHOMKIDUGZNVDW-UHFFFAOYSA-M
• XLogP: 20.08
• TPSA: 571.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 11
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2712.07
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide?

The IUPAC name of sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide (CID 160628114) is sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide?

The canonical SMILES for sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Cc1cc(N)nc(-c2cc3nc[nH]c(=O)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F.Cc1cc(N)nc(Cl)c1C.O=C(O)C1CO1.[C-]#[N+]C1CCCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C1.[C-]#[N+]C1CCCNC1.[C-]#[N+]C1CN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C1CO1.[Na+].[OH-].

What is the InChIKey of sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide?

The InChIKey is RHOMKIDUGZNVDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26ClF3N6O2.C23H32BClN4O4.C23H19ClF3N7O2.C21H18ClF3N6.C15H10ClF3N4O.C7H9ClN2.C6H10N2.C3H4O3.Na.H2O/c1-13-9-18(29)32-20(19(13)24(26,27)28)14-11-17-15(10-16(14)25)21(31-12-30-17)33-5-7-34(8-6-33)22(35)36-23(2,3)4;1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-15-12-17(25)16(13-18(15)26-14-27-19)24-32-22(4,5)23(6,7)33-24;1-11-5-17(28)32-20(19(11)23(25,26)27)12-7-15-13(6-14(12)24)21(31-10-30-15)33-3-4-34(18(8-33)29-2)22(35)16-9-36-16;1-11-6-17(26)30-19(18(11)21(23,24)25)13-8-16-14(7-15(13)22)20(29-10-28-16)31-5-3-4-12(9-31)27-2;1-6-2-11(20)23-13(12(6)15(17,18)19)7-4-10-8(3-9(7)16)14(24)22-5-21-10;1-4-3-6(9)10-7(8)5(4)2;1-7-6-3-2-4-8-5-6;4-3(5)2-1-6-2;;/h9-12H,5-8H2,1-4H3,(H2,29,32);12-14H,8-11H2,1-7H3;5-7,10,16,18H,3-4,8-9H2,1H3,(H2,28,32);6-8,10,12H,3-5,9H2,1H3,(H2,26,30);2-5H,1H3,(H2,20,23)(H,21,22,24);3H,1-2H3,(H2,9,10);6,8H,2-5H2;2H,1H2,(H,4,5);;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide?

sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide has a molecular weight of 2712.07 g/mol, XLogP of 20.08, 11 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide is sourced from PubChem (CID 160628114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).