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

C23H29FN10O3 — CID 143573354

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

N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide (PubChem CID 143573354) has the molecular formula C23H29FN10O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide
• PubChem CID: 143573354
• Molecular Formula: C23H29FN10O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide
• SMILES: COC1=CCC(/N=C(\NN)N2CCN(C(=O)C(=O)c3c[nH]c4c(N(N)/C=C\N)ncc(F)c34)CC2)C=C1
• InChI: InChI=1S/C23H29FN10O3/c1-37-15-4-2-14(3-5-15)30-23(31-26)33-10-8-32(9-11-33)22(36)20(35)16-12-28-19-18(16)17(24)13-29-21(19)34(27)7-6-25/h2,4-7,12-14,28H,3,8-11,25-27H2,1H3,(H,30,31)/b7-6-
• InChIKey: DLUWLKMHIRQYJP-SREVYHEPSA-N
• XLogP: -0.18
• TPSA: 184.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide (CID 143573354) is N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide.

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

The canonical SMILES for N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide is COC1=CCC(/N=C(\NN)N2CCN(C(=O)C(=O)c3c[nH]c4c(N(N)/C=C\N)ncc(F)c34)CC2)C=C1.

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

The InChIKey is DLUWLKMHIRQYJP-SREVYHEPSA-N. The full InChI is InChI=1S/C23H29FN10O3/c1-37-15-4-2-14(3-5-15)30-23(31-26)33-10-8-32(9-11-33)22(36)20(35)16-12-28-19-18(16)17(24)13-29-21(19)34(27)7-6-25/h2,4-7,12-14,28H,3,8-11,25-27H2,1H3,(H,30,31)/b7-6-.

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

N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide has a molecular weight of 512.55 g/mol, XLogP of -0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N'-(4-methoxycyclohexa-2,4-dien-1-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 143573354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).