N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide

C23H25FN12O2 — CID 143573286

About N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide

N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide (PubChem CID 143573286) has the molecular formula C23H25FN12O2 and a molecular weight of 520.53 g/mol. Its IUPAC name is N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide
• PubChem CID: 143573286
• Molecular Formula: C23H25FN12O2
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.22
• IUPAC Name: N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide
• SMILES: N#Cc1ccc(N(N)/C(=N\N)N2CCN(C(=O)C(=O)c3c[nH]c4c(N(N)/C=C\N)ncc(F)c34)CC2)cc1
• InChI: InChI=1S/C23H25FN12O2/c24-17-13-31-21(35(28)6-5-25)19-18(17)16(12-30-19)20(37)22(38)33-7-9-34(10-8-33)23(32-27)36(29)15-3-1-14(11-26)2-4-15/h1-6,12-13,30H,7-10,25,27-29H2/b6-5-,32-23-
• InChIKey: IXXHSXLJLHQQDL-CMTGOEOJSA-N
• XLogP: -0.38
• TPSA: 216.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide?

The IUPAC name of N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide (CID 143573286) is N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide.

What is the SMILES notation for N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide?

The canonical SMILES for N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide is N#Cc1ccc(N(N)/C(=N\N)N2CCN(C(=O)C(=O)c3c[nH]c4c(N(N)/C=C\N)ncc(F)c34)CC2)cc1.

What is the InChIKey of N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide?

The InChIKey is IXXHSXLJLHQQDL-CMTGOEOJSA-N. The full InChI is InChI=1S/C23H25FN12O2/c24-17-13-31-21(35(28)6-5-25)19-18(17)16(12-30-19)20(37)22(38)33-7-9-34(10-8-33)23(32-27)36(29)15-3-1-14(11-26)2-4-15/h1-6,12-13,30H,7-10,25,27-29H2/b6-5-,32-23-.

What are the key properties of N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide?

N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide has a molecular weight of 520.53 g/mol, XLogP of -0.38, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 143573286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).