1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

C99H110BCl5F9N23O9 — CID 158168694

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 158168694) has the molecular formula C99H110BCl5F9N23O9 and a molecular weight of 2125.18 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
• PubChem CID: 158168694
• Molecular Formula: C99H110BCl5F9N23O9
• Molecular Weight: 2125.18 g/mol
• Exact Mass: 2121.72
• IUPAC Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Cc1cc(N)nc(-c2cc3ncnc(N4CCCCC4)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
• InChI: InChI=1S/C24H26ClF3N6O2.C23H32BClN4O4.C22H20ClF3N6O.C20H19ClF3N5.C7H9ClN2.C3H4O2/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;1-3-18(33)31-4-6-32(7-5-31)21-14-9-15(23)13(10-16(14)28-11-29-21)20-19(22(24,25)26)12(2)8-17(27)30-20;1-11-7-16(25)28-18(17(11)20(22,23)24)12-9-15-13(8-14(12)21)19(27-10-26-15)29-5-3-2-4-6-29;1-4-3-6(9)10-7(8)5(4)2;1-2-3(4)5/h9-12H,5-8H2,1-4H3,(H2,29,32);12-14H,8-11H2,1-7H3;3,8-11H,1,4-7H2,2H3,(H2,27,30);7-10H,2-6H2,1H3,(H2,25,28);3H,1-2H3,(H2,9,10);2H,1H2,(H,4,5)
• InChIKey: FXECHASQLXRBAW-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 406.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.18
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (CID 158168694) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Cc1cc(N)nc(-c2cc3ncnc(N4CCCCC4)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.

What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The InChIKey is FXECHASQLXRBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2.C23H32BClN4O4.C22H20ClF3N6O.C20H19ClF3N5.C7H9ClN2.C3H4O2/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;1-3-18(33)31-4-6-32(7-5-31)21-14-9-15(23)13(10-16(14)28-11-29-21)20-19(22(24,25)26)12(2)8-17(27)30-20;1-11-7-16(25)28-18(17(11)20(22,23)24)12-9-15-13(8-14(12)21)19(27-10-26-15)29-5-3-2-4-6-29;1-4-3-6(9)10-7(8)5(4)2;1-2-3(4)5/h9-12H,5-8H2,1-4H3,(H2,29,32);12-14H,8-11H2,1-7H3;3,8-11H,1,4-7H2,2H3,(H2,27,30);7-10H,2-6H2,1H3,(H2,25,28);3H,1-2H3,(H2,9,10);2H,1H2,(H,4,5).

What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 2125.18 g/mol, XLogP of 20.48, 10 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;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-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 158168694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).