1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid

C106H120BCl5F12N22O11 — CID 159876445

About 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid

1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid (PubChem CID 159876445) has the molecular formula C106H120BCl5F12N22O11 and a molecular weight of 2294.32 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid
• PubChem CID: 159876445
• Molecular Formula: C106H120BCl5F12N22O11
• Molecular Weight: 2294.32 g/mol
• Exact Mass: 2290.79
• IUPAC Name: 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid
• SMILES: C.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4CC(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.CC(C)(C)OC(=O)Nc1ccc(CC(F)(F)F)c(Cl)n1.Cc1ccc(CC(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Nc1ccc(CC(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1
• InChI: InChI=1S/C25H27ClF3N5O2.C23H32BClN4O4.C22H20ClF3N6O.C20H19ClF3N5.C12H14ClF3N2O2.C3H4O2.CH4/c1-15-5-6-16(13-25(27,28)29)21(32-15)17-12-20-18(11-19(17)26)22(31-14-30-20)33-7-9-34(10-8-33)23(35)36-24(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;1-2-19(33)31-5-7-32(8-6-31)21-15-9-16(23)14(10-17(15)28-12-29-21)20-13(11-22(24,25)26)3-4-18(27)30-20;21-15-8-14-16(26-11-27-19(14)29-6-2-1-3-7-29)9-13(15)18-12(10-20(22,23)24)4-5-17(25)28-18;1-11(2,3)20-10(19)18-8-5-4-7(9(13)17-8)6-12(14,15)16;1-2-3(4)5;/h5-6,11-12,14H,7-10,13H2,1-4H3;12-14H,8-11H2,1-7H3;2-4,9-10,12H,1,5-8,11H2,(H2,27,30);4-5,8-9,11H,1-3,6-7,10H2,(H2,25,28);4-5H,6H2,1-3H3,(H,17,18,19);2H,1H2,(H,4,5);1H4
• InChIKey: NSYTUHNUIZSGPJ-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 393.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.32
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid (CID 159876445) is 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid.

What is the SMILES notation for 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid?

The canonical SMILES for 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid is C.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4CC(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.CC(C)(C)OC(=O)Nc1ccc(CC(F)(F)F)c(Cl)n1.Cc1ccc(CC(F)(F)F)c(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Nc1ccc(CC(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1.

What is the InChIKey of 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid?

The InChIKey is NSYTUHNUIZSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2.C23H32BClN4O4.C22H20ClF3N6O.C20H19ClF3N5.C12H14ClF3N2O2.C3H4O2.CH4/c1-15-5-6-16(13-25(27,28)29)21(32-15)17-12-20-18(11-19(17)26)22(31-14-30-20)33-7-9-34(10-8-33)23(35)36-24(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;1-2-19(33)31-5-7-32(8-6-31)21-15-9-16(23)14(10-17(15)28-12-29-21)20-13(11-22(24,25)26)3-4-18(27)30-20;21-15-8-14-16(26-11-27-19(14)29-6-2-1-3-7-29)9-13(15)18-12(10-20(22,23)24)4-5-17(25)28-18;1-11(2,3)20-10(19)18-8-5-4-7(9(13)17-8)6-12(14,15)16;1-2-3(4)5;/h5-6,11-12,14H,7-10,13H2,1-4H3;12-14H,8-11H2,1-7H3;2-4,9-10,12H,1,5-8,11H2,(H2,27,30);4-5,8-9,11H,1-3,6-7,10H2,(H2,25,28);4-5H,6H2,1-3H3,(H,17,18,19);2H,1H2,(H,4,5);1H4.

What are the key properties of 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid?

1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid has a molecular weight of 2294.32 g/mol, XLogP of 23.42, 15 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-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;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid is sourced from PubChem (CID 159876445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).