sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)

C93H99ClF12N23NaO15S4 — CID 161186440

About sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)

sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide) (PubChem CID 161186440) has the molecular formula C93H99ClF12N23NaO15S4 and a molecular weight of 2193.65 g/mol. Its IUPAC name is sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide).

Molecular Properties

• Compound Name: sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)
• PubChem CID: 161186440
• Molecular Formula: C93H99ClF12N23NaO15S4
• Molecular Weight: 2193.65 g/mol
• Exact Mass: 2191.60
• IUPAC Name: sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C[S-](=O)=O.Cc1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O.O=S=O.O=S=O.[Na+]
• InChI: InChI=1S/C24H27F3N6O2.C23H24ClF3N6O2.C22H21F3N6O.C20H20F3N5.C3H4O2.CH3O2S.Na.3O2S/c1-14-11-16-18(12-15(14)20-17(24(25,26)27)5-6-19(28)31-20)29-13-30-21(16)32-7-9-33(10-8-32)22(34)35-23(2,3)4;1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19;1-3-19(32)30-6-8-31(9-7-30)21-15-10-13(2)14(11-17(15)27-12-28-21)20-16(22(23,24)25)4-5-18(26)29-20;1-12-9-14-16(25-11-26-19(14)28-7-3-2-4-8-28)10-13(12)18-15(20(21,22)23)5-6-17(24)27-18;1-2-3(4)5;1-4(2)3;;3*1-3-2/h5-6,11-13H,7-10H2,1-4H3,(H2,28,31);4-5,10-12H,6-9H2,1-3H3,(H2,28,31);3-5,10-12H,1,6-9H2,2H3,(H2,26,29);5-6,9-11H,2-4,7-8H2,1H3,(H2,24,27);2H,1H2,(H,4,5);1H3;;;;/q;;;;;-1;+1
• InChIKey: ZUHVXEWCTBTOLJ-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 524.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 10
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.65
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)?

The IUPAC name of sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide) (CID 161186440) is sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide).

What is the SMILES notation for sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)?

The canonical SMILES for sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide) is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C[S-](=O)=O.Cc1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O.O=S=O.O=S=O.[Na+].

What is the InChIKey of sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)?

The InChIKey is ZUHVXEWCTBTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2.C23H24ClF3N6O2.C22H21F3N6O.C20H20F3N5.C3H4O2.CH3O2S.Na.3O2S/c1-14-11-16-18(12-15(14)20-17(24(25,26)27)5-6-19(28)31-20)29-13-30-21(16)32-7-9-33(10-8-32)22(34)35-23(2,3)4;1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19;1-3-19(32)30-6-8-31(9-7-30)21-15-10-13(2)14(11-17(15)27-12-28-21)20-16(22(23,24)25)4-5-18(26)29-20;1-12-9-14-16(25-11-26-19(14)28-7-3-2-4-8-28)10-13(12)18-15(20(21,22)23)5-6-17(24)27-18;1-2-3(4)5;1-4(2)3;;3*1-3-2/h5-6,11-13H,7-10H2,1-4H3,(H2,28,31);4-5,10-12H,6-9H2,1-3H3,(H2,28,31);3-5,10-12H,1,6-9H2,2H3,(H2,26,29);5-6,9-11H,2-4,7-8H2,1H3,(H2,24,27);2H,1H2,(H,4,5);1H3;;;;/q;;;;;-1;+1;;;.

What are the key properties of sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)?

sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide) has a molecular weight of 2193.65 g/mol, XLogP of 12.86, 10 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide) is sourced from PubChem (CID 161186440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).