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

C20H15ClF3N5O — CID 146624900

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

1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 146624900) has the molecular formula C20H15ClF3N5O and a molecular weight of 433.82 g/mol. Its IUPAC name is 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 146624900
• Molecular Formula: C20H15ClF3N5O
• Molecular Weight: 433.82 g/mol
• Exact Mass: 433.09
• IUPAC Name: 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1
• InChI: InChI=1S/C20H15ClF3N5O/c1-2-17(30)29-7-10(8-29)18-12-5-14(21)11(6-15(12)26-9-27-18)19-13(20(22,23)24)3-4-16(25)28-19/h2-6,9-10H,1,7-8H2,(H2,25,28)
• InChIKey: ONNUHFPTDRYAOH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.82
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one (CID 146624900) is 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1.

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

The InChIKey is ONNUHFPTDRYAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O/c1-2-17(30)29-7-10(8-29)18-12-5-14(21)11(6-15(12)26-9-27-18)19-13(20(22,23)24)3-4-16(25)28-19/h2-6,9-10H,1,7-8H2,(H2,25,28).

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

1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 433.82 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).