1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C28H25ClN8O4 — CID 137376555

About 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 137376555) has the molecular formula C28H25ClN8O4 and a molecular weight of 573.01 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 137376555
• Molecular Formula: C28H25ClN8O4
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cc6nncn6cn5)c(Cl)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C28H25ClN8O4/c1-3-27(38)36-8-6-18(7-9-36)40-24-11-19-21(12-23(24)39-2)30-14-31-28(19)34-17-4-5-22(20(29)10-17)41-26-13-25-35-33-16-37(25)15-32-26/h3-5,10-16,18H,1,6-9H2,2H3,(H,30,31,34)
• InChIKey: DJOHDUMFOQIDGP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 128.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 137376555) is 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5cc6nncn6cn5)c(Cl)c4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is DJOHDUMFOQIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN8O4/c1-3-27(38)36-8-6-18(7-9-36)40-24-11-19-21(12-23(24)39-2)30-14-31-28(19)34-17-4-5-22(20(29)10-17)41-26-13-25-35-33-16-37(25)15-32-26/h3-5,10-16,18H,1,6-9H2,2H3,(H,30,31,34).

What are the key properties of 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 573.01 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).