3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C28H35FN6O2 — CID 123608589

About 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 123608589) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
• PubChem CID: 123608589
• Molecular Formula: C28H35FN6O2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.28
• IUPAC Name: 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
• SMILES: CCN1CCN(C2=CCCC(=Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)C=C2)CC1
• InChI: InChI=1S/C28H35FN6O2/c1-4-34-12-14-35(15-13-34)24-7-5-6-23(10-11-24)33-28-31-18-20(19-32-28)8-9-21-16-22(27(36)30-2)17-25(37-3)26(21)29/h7,10-11,16-19H,4-6,8-9,12-15H2,1-3H3,(H,30,36)
• InChIKey: AVXDXTMSJVETJG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The IUPAC name of 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 123608589) is 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The canonical SMILES for 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CCN(C2=CCCC(=Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)C=C2)CC1.

What is the InChIKey of 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The InChIKey is AVXDXTMSJVETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-4-34-12-14-35(15-13-34)24-7-5-6-23(10-11-24)33-28-31-18-20(19-32-28)8-9-21-16-22(27(36)30-2)17-25(37-3)26(21)29/h7,10-11,16-19H,4-6,8-9,12-15H2,1-3H3,(H,30,36).

What are the key properties of 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[4-(4-ethylpiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 123608589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).