1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid

C95H111BBrCl4N23O9 — CID 161274758

About 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid

1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid (PubChem CID 161274758) has the molecular formula C95H111BBrCl4N23O9 and a molecular weight of 1951.61 g/mol. Its IUPAC name is 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid
• PubChem CID: 161274758
• Molecular Formula: C95H111BBrCl4N23O9
• Molecular Weight: 1951.61 g/mol
• Exact Mass: 1947.70
• IUPAC Name: 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C)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.Cc1ccc(N)nc1-c1cc2ncnc(N3CCCCC3)c2cc1Cl.Cc1ccc(N)nc1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1Cl.Cc1ccc(N)nc1Br
• InChI: InChI=1S/C23H32BClN4O4.C23H27ClN6O2.C21H21ClN6O.C19H20ClN5.C6H7BrN2.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;1-14-5-6-19(25)28-20(14)15-12-18-16(11-17(15)24)21(27-13-26-18)29-7-9-30(10-8-29)22(31)32-23(2,3)4;1-3-19(29)27-6-8-28(9-7-27)21-15-10-16(22)14(11-17(15)24-12-25-21)20-13(2)4-5-18(23)26-20;1-12-5-6-17(21)24-18(12)13-10-16-14(9-15(13)20)19(23-11-22-16)25-7-3-2-4-8-25;1-4-2-3-5(8)9-6(4)7;1-2-3(4)5/h12-14H,8-11H2,1-7H3;5-6,11-13H,7-10H2,1-4H3,(H2,25,28);3-5,10-12H,1,6-9H2,2H3,(H2,23,26);5-6,9-11H,2-4,7-8H2,1H3,(H2,21,24);2-3H,1H3,(H2,8,9);2H,1H2,(H,4,5)
• InChIKey: VEHDHYNZSBRAMO-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 406.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.61
LogP ≤ 5	17.22
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-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid (CID 161274758) is 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid.

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

The canonical SMILES for 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C)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.Cc1ccc(N)nc1-c1cc2ncnc(N3CCCCC3)c2cc1Cl.Cc1ccc(N)nc1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1Cl.Cc1ccc(N)nc1Br.

What is the InChIKey of 1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid?

The InChIKey is VEHDHYNZSBRAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BClN4O4.C23H27ClN6O2.C21H21ClN6O.C19H20ClN5.C6H7BrN2.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;1-14-5-6-19(25)28-20(14)15-12-18-16(11-17(15)24)21(27-13-26-18)29-7-9-30(10-8-29)22(31)32-23(2,3)4;1-3-19(29)27-6-8-28(9-7-27)21-15-10-16(22)14(11-17(15)24-12-25-21)20-13(2)4-5-18(23)26-20;1-12-5-6-17(21)24-18(12)13-10-16-14(9-15(13)20)19(23-11-22-16)25-7-3-2-4-8-25;1-4-2-3-5(8)9-6(4)7;1-2-3(4)5/h12-14H,8-11H2,1-7H3;5-6,11-13H,7-10H2,1-4H3,(H2,25,28);3-5,10-12H,1,6-9H2,2H3,(H2,23,26);5-6,9-11H,2-4,7-8H2,1H3,(H2,21,24);2-3H,1H3,(H2,8,9);2H,1H2,(H,4,5).

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

1-[4-[7-(6-amino-3-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid has a molecular weight of 1951.61 g/mol, XLogP of 17.22, 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-methyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-bromo-5-methylpyridin-2-amine;tert-butyl 4-[7-(6-amino-3-methyl-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-methylpyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 161274758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).