[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C20H22FN7O2 — CID 66546394

IUPAC[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F
InChIInChI=1S/C20H22FN7O2/c21-18-14(13-30-20(29)25-19(22)23)2-1-3-16(18)27-10-8-26(9-11-27)15-4-6-28-7-5-24-17(28)12-15/h1-7,12H,8-11,13H2,(H4,22,23,25,29)
InChIKeyCHZYFZJLLZRBAZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.71
Rot. Bonds4

About [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 66546394) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID66546394
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F
InChIInChI=1S/C20H22FN7O2/c21-18-14(13-30-20(29)25-19(22)23)2-1-3-16(18)27-10-8-26(9-11-27)15-4-6-28-7-5-24-17(28)12-15/h1-7,12H,8-11,13H2,(H4,22,23,25,29)
InChIKeyCHZYFZJLLZRBAZ-UHFFFAOYSA-N
XLogP1.71
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 44546689
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CID 134819749
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CID 44427152
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CID 168269427
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CID 168271806
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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 66546394) is [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(N2CCN(c3ccn4ccnc4c3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is CHZYFZJLLZRBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c21-18-14(13-30-20(29)25-19(22)23)2-1-3-16(18)27-10-8-26(9-11-27)15-4-6-28-7-5-24-17(28)12-15/h1-7,12H,8-11,13H2,(H4,22,23,25,29).
What are the key properties of [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 411.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 66546394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).