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

C28H30F2N6O3 — CID 150707814

About [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone

[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (PubChem CID 150707814) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• PubChem CID: 150707814
• Molecular Formula: C28H30F2N6O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
• SMILES: CCN1CCN(c2ccc(Nc3cc4c(C(=O)c5c(F)c(OC)cc(OC)c5F)c[nH]c4cn3)c(N)c2)CC1
• InChI: InChI=1S/C28H30F2N6O3/c1-4-35-7-9-36(10-8-35)16-5-6-20(19(31)11-16)34-24-12-17-18(14-32-21(17)15-33-24)28(37)25-26(29)22(38-2)13-23(39-3)27(25)30/h5-6,11-15,32H,4,7-10,31H2,1-3H3,(H,33,34)
• InChIKey: JNFTWDINIVCUIY-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 108.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The IUPAC name of [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone (CID 150707814) is [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone.

What is the SMILES notation for [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The canonical SMILES for [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone is CCN1CCN(c2ccc(Nc3cc4c(C(=O)c5c(F)c(OC)cc(OC)c5F)c[nH]c4cn3)c(N)c2)CC1.

What is the InChIKey of [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

The InChIKey is JNFTWDINIVCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-4-35-7-9-36(10-8-35)16-5-6-20(19(31)11-16)34-24-12-17-18(14-32-21(17)15-33-24)28(37)25-26(29)22(38-2)13-23(39-3)27(25)30/h5-6,11-15,32H,4,7-10,31H2,1-3H3,(H,33,34).

What are the key properties of [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone?

[5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone has a molecular weight of 536.58 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-3-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 150707814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).