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

C23H25FN8O2 — CID 143436553

IUPAC1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1
InChIInChI=1S/C23H25FN8O2/c1-27-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-28-19-18(16)17(24)14-29-22(19)32(26)8-7-25/h2-8,13-14,28H,9-12,25-26H2,1H3/b8-7-,27-21+
InChIKeyRUHNLSIJCLSVOF-GSNJNLRFSA-N
MW464.51 g/mol
LogP1.22
Rot. Bonds5

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

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 143436553) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID143436553
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1
InChIInChI=1S/C23H25FN8O2/c1-27-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-28-19-18(16)17(24)14-29-22(19)32(26)8-7-25/h2-8,13-14,28H,9-12,25-26H2,1H3/b8-7-,27-21+
InChIKeyRUHNLSIJCLSVOF-GSNJNLRFSA-N
XLogP1.22
TPSA136.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(C-phenyl-N-propan-2-ylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
CID 71199109
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
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-anilinopyrrolidin-1-yl)ethane-1,2-dione
CID 134318966
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573435
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
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-benzylpiperidin-1-yl)ethane-1,2-dione
CID 134318961
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
1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
CID 71157555
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione;ethane;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573407
1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 71157620
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (CID 143436553) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1.
What is the InChIKey of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is RUHNLSIJCLSVOF-GSNJNLRFSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-27-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-28-19-18(16)17(24)14-29-22(19)32(26)8-7-25/h2-8,13-14,28H,9-12,25-26H2,1H3/b8-7-,27-21+.
What are the key properties of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 464.51 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143436553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).