1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one

C44H32Cl2F8N14O2 — CID 159426323

About 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 159426323) has the molecular formula C44H32Cl2F8N14O2 and a molecular weight of 1011.73 g/mol. Its IUPAC name is 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 159426323
• Molecular Formula: C44H32Cl2F8N14O2
• Molecular Weight: 1011.73 g/mol
• Exact Mass: 1010.21
• IUPAC Name: 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+][C@@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[C-]#[N+][C@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/2C22H16ClF4N7O/c2*1-11(24)21(35)34-6-5-33(9-18(34)29-2)20-13-7-15(23)12(8-16(13)30-10-31-20)19-14(22(25,26)27)3-4-17(28)32-19/h2*3-4,7-8,10,18H,1,5-6,9H2,(H2,28,32)/t2*18-/m10/s1
• InChIKey: LQKAPKAFDIKBKL-JJMXQKMNSA-N
• XLogP: 8.65
• TPSA: 185.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.73
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 159426323) is 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+][C@@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[C-]#[N+][C@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is LQKAPKAFDIKBKL-JJMXQKMNSA-N. The full InChI is InChI=1S/2C22H16ClF4N7O/c2*1-11(24)21(35)34-6-5-33(9-18(34)29-2)20-13-7-15(23)12(8-16(13)30-10-31-20)19-14(22(25,26)27)3-4-17(28)32-19/h2*3-4,7-8,10,18H,1,5-6,9H2,(H2,28,32)/t2*18-/m10/s1.

What are the key properties of 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 1011.73 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 159426323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).