1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

C28H34FN9O2 — CID 71199151

About 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 71199151) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 71199151
• Molecular Formula: C28H34FN9O2
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.28
• IUPAC Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione
• SMILES: C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/CCCN(C)C)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C28H34FN9O2/c1-31-11-13-38(30)27-24-23(22(29)19-34-27)21(18-33-24)25(39)28(40)37-16-14-36(15-17-37)26(20-8-5-4-6-9-20)32-10-7-12-35(2)3/h4-6,8-9,11,13,18-19,33H,1,7,10,12,14-17,30H2,2-3H3/b13-11-,32-26+
• InChIKey: PURRQNKFLXNSFX-PGMIKISISA-N
• XLogP: 2.28
• TPSA: 126.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione (CID 71199151) is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(/C(=N/CCCN(C)C)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?

The InChIKey is PURRQNKFLXNSFX-PGMIKISISA-N. The full InChI is InChI=1S/C28H34FN9O2/c1-31-11-13-38(30)27-24-23(22(29)19-34-27)21(18-33-24)25(39)28(40)37-16-14-36(15-17-37)26(20-8-5-4-6-9-20)32-10-7-12-35(2)3/h4-6,8-9,11,13,18-19,33H,1,7,10,12,14-17,30H2,2-3H3/b13-11-,32-26+.

What are the key properties of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 547.64 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[3-(dimethylamino)propyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71199151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).