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

C38H41F2N5O8 — CID 151039108

About [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-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)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (PubChem CID 151039108) has the molecular formula C38H41F2N5O8 and a molecular weight of 733.77 g/mol. Its IUPAC name is [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-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)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• PubChem CID: 151039108
• Molecular Formula: C38H41F2N5O8
• Molecular Weight: 733.77 g/mol
• Exact Mass: 733.29
• IUPAC Name: [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• SMILES: CCN1CCN(c2ccc(Nc3cc4c(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/C38H41F2N5O8/c1-7-44-10-12-45(13-11-44)22-8-9-25(24(41)16-22)43-31-17-23-30(19-42-31)53-38(35(46)32-33(39)26(47-2)18-27(48-3)34(32)40)36(23)52-20-21-14-28(49-4)37(51-6)29(15-21)50-5/h8-9,14-19H,7,10-13,20,41H2,1-6H3,(H,42,43)
• InChIKey: MBRSRZYVPJWGKD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 143.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)anilino]-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)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (CID 151039108) is [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-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)anilino]-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)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone is CCN1CCN(c2ccc(Nc3cc4c(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)anilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The InChIKey is MBRSRZYVPJWGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O8/c1-7-44-10-12-45(13-11-44)22-8-9-25(24(41)16-22)43-31-17-23-30(19-42-31)53-38(35(46)32-33(39)26(47-2)18-27(48-3)34(32)40)36(23)52-20-21-14-28(49-4)37(51-6)29(15-21)50-5/h8-9,14-19H,7,10-13,20,41H2,1-6H3,(H,42,43).

What are the key properties of [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-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)anilino]-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 733.77 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-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 151039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).