1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride

C96H97Cl9N18O11 — CID 160615862

About 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride

1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride (PubChem CID 160615862) has the molecular formula C96H97Cl9N18O11 and a molecular weight of 1998.02 g/mol. Its IUPAC name is 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride
• PubChem CID: 160615862
• Molecular Formula: C96H97Cl9N18O11
• Molecular Weight: 1998.02 g/mol
• Exact Mass: 1992.48
• IUPAC Name: 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
• InChI: InChI=1S/C24H26Cl2N4O3.C23H25Cl2N5O2.C22H20Cl2N4O2.C21H19Cl2N5O.C3H3ClO.C3H4O2/c1-24(2,3)33-23(31)30-11-9-29(10-12-30)21-18-13-17(15-5-7-16(25)8-6-15)19(26)14-20(18)27-22(28-21)32-4;1-23(2,3)32-22(31)30-10-8-29(9-11-30)20-17-12-16(14-4-6-15(24)7-5-14)18(25)13-19(17)27-21(26)28-20;1-3-20(29)27-8-10-28(11-9-27)21-17-12-16(14-4-6-15(23)7-5-14)18(24)13-19(17)25-22(26-21)30-2;1-2-19(29)27-7-9-28(10-8-27)20-16-11-15(13-3-5-14(22)6-4-13)17(23)12-18(16)25-21(24)26-20;2*1-2-3(4)5/h5-8,13-14H,9-12H2,1-4H3;4-7,12-13H,8-11H2,1-3H3,(H2,26,27,28);3-7,12-13H,1,8-11H2,2H3;2-6,11-12H,1,7-10H2,(H2,24,25,26);2H,1H2;2H,1H2,(H,4,5)
• InChIKey: RGBRGODQSAXCLY-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 340.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.02
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride?

The IUPAC name of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride (CID 160615862) is 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride.

What is the SMILES notation for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride?

The canonical SMILES for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.

What is the InChIKey of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride?

The InChIKey is RGBRGODQSAXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3.C23H25Cl2N5O2.C22H20Cl2N4O2.C21H19Cl2N5O.C3H3ClO.C3H4O2/c1-24(2,3)33-23(31)30-11-9-29(10-12-30)21-18-13-17(15-5-7-16(25)8-6-15)19(26)14-20(18)27-22(28-21)32-4;1-23(2,3)32-22(31)30-10-8-29(9-11-30)20-17-12-16(14-4-6-15(24)7-5-14)18(25)13-19(17)27-21(26)28-20;1-3-20(29)27-8-10-28(11-9-27)21-17-12-16(14-4-6-15(23)7-5-14)18(24)13-19(17)25-22(26-21)30-2;1-2-19(29)27-7-9-28(10-8-27)20-16-11-15(13-3-5-14(22)6-4-13)17(23)12-18(16)25-21(24)26-20;2*1-2-3(4)5/h5-8,13-14H,9-12H2,1-4H3;4-7,12-13H,8-11H2,1-3H3,(H2,26,27,28);3-7,12-13H,1,8-11H2,2H3;2-6,11-12H,1,7-10H2,(H2,24,25,26);2H,1H2;2H,1H2,(H,4,5).

What are the key properties of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride?

1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride has a molecular weight of 1998.02 g/mol, XLogP of 20.57, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoic acid;prop-2-enoyl chloride is sourced from PubChem (CID 160615862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).