4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene

C32H37FN8O3 — CID 164870240

About 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene

4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene (PubChem CID 164870240) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene
• PubChem CID: 164870240
• Molecular Formula: C32H37FN8O3
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.30
• IUPAC Name: 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene
• SMILES: C=CC.COc1cc2ncnc(Nc3ccc(Oc4ccnc(NC5CCC5)n4)cc3F)c2cc1NC1CCN(C=O)CC1
• InChI: InChI=1S/C29H31FN8O3.C3H6/c1-40-26-15-24-21(14-25(26)34-19-8-11-38(17-39)12-9-19)28(33-16-32-24)36-23-6-5-20(13-22(23)30)41-27-7-10-31-29(37-27)35-18-3-2-4-18;1-3-2/h5-7,10,13-19,34H,2-4,8-9,11-12H2,1H3,(H,31,35,37)(H,32,33,36);3H,1H2,2H3
• InChIKey: GWPOEZHJGMOOIY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene?

The IUPAC name of 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene (CID 164870240) is 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene.

What is the SMILES notation for 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene?

The canonical SMILES for 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene is C=CC.COc1cc2ncnc(Nc3ccc(Oc4ccnc(NC5CCC5)n4)cc3F)c2cc1NC1CCN(C=O)CC1.

What is the InChIKey of 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene?

The InChIKey is GWPOEZHJGMOOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3.C3H6/c1-40-26-15-24-21(14-25(26)34-19-8-11-38(17-39)12-9-19)28(33-16-32-24)36-23-6-5-20(13-22(23)30)41-27-7-10-31-29(37-27)35-18-3-2-4-18;1-3-2/h5-7,10,13-19,34H,2-4,8-9,11-12H2,1H3,(H,31,35,37)(H,32,33,36);3H,1H2,2H3.

What are the key properties of 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene?

4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene has a molecular weight of 600.70 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-(cyclobutylamino)pyrimidin-4-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidine-1-carbaldehyde;prop-1-ene is sourced from PubChem (CID 164870240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).