1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

C95H99BCl5F12N23O9 — CID 157344936

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 157344936) has the molecular formula C95H99BCl5F12N23O9 and a molecular weight of 2123.04 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
• PubChem CID: 157344936
• Molecular Formula: C95H99BCl5F12N23O9
• Molecular Weight: 2123.04 g/mol
• Exact Mass: 2119.63
• IUPAC Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Nc1ccc(C(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1.Nc1ccc(C(F)(F)F)c(Cl)n1
• InChI: InChI=1S/C23H32BClN4O4.C23H24ClF3N6O2.C21H18ClF3N6O.C19H17ClF3N5.C6H4ClF3N2.C3H4O2/c1-21(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;1-22(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;1-2-18(32)30-5-7-31(8-6-30)20-13-9-15(22)12(10-16(13)27-11-28-20)19-14(21(23,24)25)3-4-17(26)29-19;20-14-8-12-15(25-10-26-18(12)28-6-2-1-3-7-28)9-11(14)17-13(19(21,22)23)4-5-16(24)27-17;7-5-3(6(8,9)10)1-2-4(11)12-5;1-2-3(4)5/h12-14H,8-11H2,1-7H3;4-5,10-12H,6-9H2,1-3H3,(H2,28,31);2-4,9-11H,1,5-8H2,(H2,26,29);4-5,8-10H,1-3,6-7H2,(H2,24,27);1-2H,(H2,11,12);2H,1H2,(H,4,5)
• InChIKey: BGVOSTWEAHVZNX-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 406.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.04
LogP ≤ 5	19.95
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-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (CID 157344936) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.Nc1ccc(C(F)(F)F)c(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)n1.Nc1ccc(C(F)(F)F)c(Cl)n1.

What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

The InChIKey is BGVOSTWEAHVZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BClN4O4.C23H24ClF3N6O2.C21H18ClF3N6O.C19H17ClF3N5.C6H4ClF3N2.C3H4O2/c1-21(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;1-22(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;1-2-18(32)30-5-7-31(8-6-30)20-13-9-15(22)12(10-16(13)27-11-28-20)19-14(21(23,24)25)3-4-17(26)29-19;20-14-8-12-15(25-10-26-18(12)28-6-2-1-3-7-28)9-11(14)17-13(19(21,22)23)4-5-16(24)27-17;7-5-3(6(8,9)10)1-2-4(11)12-5;1-2-3(4)5/h12-14H,8-11H2,1-7H3;4-5,10-12H,6-9H2,1-3H3,(H2,28,31);2-4,9-11H,1,5-8H2,(H2,26,29);4-5,8-10H,1-3,6-7H2,(H2,24,27);1-2H,(H2,11,12);2H,1H2,(H,4,5).

What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 2123.04 g/mol, XLogP of 19.95, 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-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-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-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 157344936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).