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

C23H19ClF6N6O — CID 146624926

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

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624926) has the molecular formula C23H19ClF6N6O and a molecular weight of 544.89 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146624926
• Molecular Formula: C23H19ClF6N6O
• Molecular Weight: 544.89 g/mol
• Exact Mass: 544.12
• IUPAC Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
• InChI: InChI=1S/C23H19ClF6N6O/c1-3-17(37)35-4-6-36(7-5-35)20-13-9-14(24)12(10-15(13)32-21(34-20)23(28,29)30)19-18(22(25,26)27)11(2)8-16(31)33-19/h3,8-10H,1,4-7H2,2H3,(H2,31,33)
• InChIKey: HNRUGSBZLYOJJK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	5.11
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-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624926) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.

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

The InChIKey is HNRUGSBZLYOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N6O/c1-3-17(37)35-4-6-36(7-5-35)20-13-9-14(24)12(10-15(13)32-21(34-20)23(28,29)30)19-18(22(25,26)27)11(2)8-16(31)33-19/h3,8-10H,1,4-7H2,2H3,(H2,31,33).

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

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.89 g/mol, XLogP of 5.11, 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-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).