[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

C24H25FN7O7P — CID 71132477

About [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 71132477) has the molecular formula C24H25FN7O7P and a molecular weight of 573.48 g/mol. Its IUPAC name is [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 71132477
• Molecular Formula: C24H25FN7O7P
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.15
• IUPAC Name: [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c12
• InChI: InChI=1S/C24H25FN7O7P/c1-27-7-8-32(26)22-20-19(18(25)13-28-22)17(14-31(20)15-39-40(36,37)38)21(33)24(35)30-11-9-29(10-12-30)23(34)16-5-3-2-4-6-16/h2-8,13-14H,1,9-12,15,26H2,(H2,36,37,38)/b8-7-
• InChIKey: SGCACJOGWCJQDA-FPLPWBNLSA-N
• XLogP: 1.26
• TPSA: 183.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (CID 71132477) is [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c12.

What is the InChIKey of [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is SGCACJOGWCJQDA-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H25FN7O7P/c1-27-7-8-32(26)22-20-19(18(25)13-28-22)17(14-31(20)15-39-40(36,37)38)21(33)24(35)30-11-9-29(10-12-30)23(34)16-5-3-2-4-6-16/h2-8,13-14H,1,9-12,15,26H2,(H2,36,37,38)/b8-7-.

What are the key properties of [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 573.48 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71132477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).