1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid

C51H59Cl2F6N15O3 — CID 159402234

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid (PubChem CID 159402234) has the molecular formula C51H59Cl2F6N15O3 and a molecular weight of 1115.03 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid
• PubChem CID: 159402234
• Molecular Formula: C51H59Cl2F6N15O3
• Molecular Weight: 1115.03 g/mol
• Exact Mass: 1113.42
• IUPAC Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CN(C)CCNc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C25H28ClF3N8O.C23H27ClF3N7.C3H4O2/c1-4-21(38)36-9-11-37(12-10-36)23-16-13-18(26)15(22-17(25(27,28)29)5-6-20(30)33-22)14-19(16)32-24(34-23)31-7-8-35(2)3;1-33(2)11-8-29-22-30-18-13-14(20-16(23(25,26)27)6-7-19(28)31-20)17(24)12-15(18)21(32-22)34-9-4-3-5-10-34;1-2-3(4)5/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34);6-7,12-13H,3-5,8-11H2,1-2H3,(H2,28,31)(H,29,30,32);2H,1H2,(H,4,5)
• InChIKey: LNMHYNJFDBDELH-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 224.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.03
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid (CID 159402234) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid.

What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid?

The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid is C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CN(C)CCNc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.

What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid?

The InChIKey is LNMHYNJFDBDELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N8O.C23H27ClF3N7.C3H4O2/c1-4-21(38)36-9-11-37(12-10-36)23-16-13-18(26)15(22-17(25(27,28)29)5-6-20(30)33-22)14-19(16)32-24(34-23)31-7-8-35(2)3;1-33(2)11-8-29-22-30-18-13-14(20-16(23(25,26)27)6-7-19(28)31-20)17(24)12-15(18)21(32-22)34-9-4-3-5-10-34;1-2-3(4)5/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34);6-7,12-13H,3-5,8-11H2,1-2H3,(H2,28,31)(H,29,30,32);2H,1H2,(H,4,5).

What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid?

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid has a molecular weight of 1115.03 g/mol, XLogP of 8.92, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-4-piperidin-1-ylquinazolin-2-yl]-N',N'-dimethylethane-1,2-diamine;prop-2-enoic acid is sourced from PubChem (CID 159402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).