(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

C28H25ClN8O2 — CID 153088231

About (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 153088231) has the molecular formula C28H25ClN8O2 and a molecular weight of 541.02 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
• PubChem CID: 153088231
• Molecular Formula: C28H25ClN8O2
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.18
• IUPAC Name: (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
• SMILES: CN1CCC[C@@H]1/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(Cl)c3)c2c1
• InChI: InChI=1S/C28H25ClN8O2/c1-36-10-2-3-20(36)6-7-21(38)11-18-4-8-24-22(12-18)28(31-15-30-24)34-19-5-9-25(23(29)13-19)39-27-14-26-35-33-17-37(26)16-32-27/h4-9,12-17,20H,2-3,10-11H2,1H3,(H,30,31,34)/b7-6+/t20-/m1/s1
• InChIKey: VOQBYSWZUNCXDH-ROUKRRSUSA-N
• XLogP: 5.02
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The IUPAC name of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 153088231) is (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

What is the SMILES notation for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The canonical SMILES for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is CN1CCC[C@@H]1/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(Cl)c3)c2c1.

What is the InChIKey of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The InChIKey is VOQBYSWZUNCXDH-ROUKRRSUSA-N. The full InChI is InChI=1S/C28H25ClN8O2/c1-36-10-2-3-20(36)6-7-21(38)11-18-4-8-24-22(12-18)28(31-15-30-24)34-19-5-9-25(23(29)13-19)39-27-14-26-35-33-17-37(26)16-32-27/h4-9,12-17,20H,2-3,10-11H2,1H3,(H,30,31,34)/b7-6+/t20-/m1/s1.

What are the key properties of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 541.02 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 153088231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).