1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C22H17ClF6N6O — CID 146624921

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624921) has the molecular formula C22H17ClF6N6O and a molecular weight of 530.86 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146624921
• Molecular Formula: C22H17ClF6N6O
• Molecular Weight: 530.86 g/mol
• Exact Mass: 530.11
• IUPAC Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C(F)(F)F
• InChI: InChI=1S/C22H17ClF6N6O/c1-2-18(36)35-6-5-34(9-16(35)22(27,28)29)20-12-7-14(23)11(8-15(12)31-10-32-20)19-13(21(24,25)26)3-4-17(30)33-19/h2-4,7-8,10,16H,1,5-6,9H2,(H2,30,33)
• InChIKey: WOGAHPOUZMCYIJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.86
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 146624921) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C(F)(F)F.

What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WOGAHPOUZMCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N6O/c1-2-18(36)35-6-5-34(9-16(35)22(27,28)29)20-12-7-14(23)11(8-15(12)31-10-32-20)19-13(21(24,25)26)3-4-17(30)33-19/h2-4,7-8,10,16H,1,5-6,9H2,(H2,30,33).

What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.86 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).