[5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone

C39H42F2N4O8 — CID 158278903

About [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone

[5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (PubChem CID 158278903) has the molecular formula C39H42F2N4O8 and a molecular weight of 732.78 g/mol. Its IUPAC name is [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• PubChem CID: 158278903
• Molecular Formula: C39H42F2N4O8
• Molecular Weight: 732.78 g/mol
• Exact Mass: 732.30
• IUPAC Name: [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• SMILES: CCN1CCN(c2ccc(Cc3cc4c(OCc5cc(OC)c(OC)c(OC)c5)c(C(=O)c5c(F)c(OC)cc(OC)c5F)oc4cn3)c(N)c2)CC1
• InChI: InChI=1S/C39H42F2N4O8/c1-7-44-10-12-45(13-11-44)25-9-8-23(27(42)18-25)16-24-17-26-32(20-43-24)53-39(36(46)33-34(40)28(47-2)19-29(48-3)35(33)41)37(26)52-21-22-14-30(49-4)38(51-6)31(15-22)50-5/h8-9,14-15,17-20H,7,10-13,16,21,42H2,1-6H3
• InChIKey: GJYQRKAWUDURFK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 130.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The IUPAC name of [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (CID 158278903) is [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone.

What is the SMILES notation for [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The canonical SMILES for [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone is CCN1CCN(c2ccc(Cc3cc4c(OCc5cc(OC)c(OC)c(OC)c5)c(C(=O)c5c(F)c(OC)cc(OC)c5F)oc4cn3)c(N)c2)CC1.

What is the InChIKey of [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The InChIKey is GJYQRKAWUDURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4O8/c1-7-44-10-12-45(13-11-44)25-9-8-23(27(42)18-25)16-24-17-26-32(20-43-24)53-39(36(46)33-34(40)28(47-2)19-29(48-3)35(33)41)37(26)52-21-22-14-30(49-4)38(51-6)31(15-22)50-5/h8-9,14-15,17-20H,7,10-13,16,21,42H2,1-6H3.

What are the key properties of [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

[5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone has a molecular weight of 732.78 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 158278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).