[6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol

C28H33F2N5O4 — CID 154630053

About [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol

[6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol (PubChem CID 154630053) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

• Compound Name: [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol
• PubChem CID: 154630053
• Molecular Formula: C28H33F2N5O4
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.25
• IUPAC Name: [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol
• SMILES: CCN1CCN(c2ccc(Nc3cc4cc(C5(F)C(OC)=CC(OC)=C(F)C5CO)oc4cn3)c(N)c2)CC1
• InChI: InChI=1S/C28H33F2N5O4/c1-4-34-7-9-35(10-8-34)18-5-6-21(20(31)13-18)33-26-12-17-11-25(39-23(17)15-32-26)28(30)19(16-36)27(29)22(37-2)14-24(28)38-3/h5-6,11-15,19,36H,4,7-10,16,31H2,1-3H3,(H,32,33)
• InChIKey: JNXJTVHOEITQGZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol?

The IUPAC name of [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol (CID 154630053) is [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol.

What is the SMILES notation for [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol?

The canonical SMILES for [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol is CCN1CCN(c2ccc(Nc3cc4cc(C5(F)C(OC)=CC(OC)=C(F)C5CO)oc4cn3)c(N)c2)CC1.

What is the InChIKey of [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol?

The InChIKey is JNXJTVHOEITQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-4-34-7-9-35(10-8-34)18-5-6-21(20(31)13-18)33-26-12-17-11-25(39-23(17)15-32-26)28(30)19(16-36)27(29)22(37-2)14-24(28)38-3/h5-6,11-15,19,36H,4,7-10,16,31H2,1-3H3,(H,32,33).

What are the key properties of [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol?

[6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 541.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]furo[2,3-c]pyridin-2-yl]-2,6-difluoro-3,5-dimethoxycyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 154630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).