N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide

C21H26Cl2FN7 — CID 138508217

IUPACN-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide
SMILES[H]/N=C(/C=C1\C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl)C(\C)=N\C(=N\[H])C1CCNCC1
InChIInChI=1S/C21H26Cl2FN7/c1-12(30-20(26)13-4-6-28-7-5-13)17(25)10-18-21(27)29-8-9-31(18)11-14-15(22)2-3-16(24)19(14)23/h2-3,10,13,25-26,28H,4-9,11H2,1H3,(H2,27,29)/b18-10+,25-17-,26-20+,30-12+
InChIKeyTVONSRZWDWLSLQ-PLLMTJBDSA-N
MW466.39 g/mol
LogP3.65
Rot. Bonds5

About N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide

N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide (PubChem CID 138508217) has the molecular formula C21H26Cl2FN7 and a molecular weight of 466.39 g/mol. Its IUPAC name is N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide
PubChem CID138508217
Molecular FormulaC21H26Cl2FN7
Molecular Weight466.39 g/mol
Exact Mass465.16
IUPAC NameN-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide
SMILES[H]/N=C(/C=C1\C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl)C(\C)=N\C(=N\[H])C1CCNCC1
InChIInChI=1S/C21H26Cl2FN7/c1-12(30-20(26)13-4-6-28-7-5-13)17(25)10-18-21(27)29-8-9-31(18)11-14-15(22)2-3-16(24)19(14)23/h2-3,10,13,25-26,28H,4-9,11H2,1H3,(H2,27,29)/b18-10+,25-17-,26-20+,30-12+
InChIKeyTVONSRZWDWLSLQ-PLLMTJBDSA-N
XLogP3.65
TPSA113.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide?
The IUPAC name of N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide (CID 138508217) is N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide.
What is the SMILES notation for N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide?
The canonical SMILES for N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide is [H]/N=C(/C=C1\C(N)=NCCN1Cc1c(Cl)ccc(F)c1Cl)C(\C)=N\C(=N\[H])C1CCNCC1.
What is the InChIKey of N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide?
The InChIKey is TVONSRZWDWLSLQ-PLLMTJBDSA-N. The full InChI is InChI=1S/C21H26Cl2FN7/c1-12(30-20(26)13-4-6-28-7-5-13)17(25)10-18-21(27)29-8-9-31(18)11-14-15(22)2-3-16(24)19(14)23/h2-3,10,13,25-26,28H,4-9,11H2,1H3,(H2,27,29)/b18-10+,25-17-,26-20+,30-12+.
What are the key properties of N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide?
N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide has a molecular weight of 466.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-[6-amino-4-[(2,6-dichloro-3-fluorophenyl)methyl]-2,3-dihydropyrazin-5-ylidene]-3-iminobutan-2-ylidene]piperidine-4-carboximidamide is sourced from PubChem (CID 138508217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).